Vibrational Energy Distribution Research Articles

Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole(4-Methyl-1H-pyrazole)

4-Methylpyrazole (4-MP) with the trade name Fomepizole studied Experimentally and theoretically. Theoretical calculations carried out by Density Functional Theory (DFT) with basis set 6–311++G(d,p). 3D and 2D surface analysis was carried by Hirshfeld surface analysis. The B3LYP method and the 6–311++G(d,p) basis set were used to optimize the molecular structure and vibrational modes. VEDA (Vibrational Energy Distribution analysis) successfully carried out and complete tasks for the distribution of potential energy. Binding energies, elliptically and isosurface projection determined by Atom in molecule theory (AIM) and bioactivity of the titled molecule was analyzed. The HOMO-LUMO mapping are reported and chemical activity in the molecule was determined. Chemically active sites of the molecule were also defined by Molecular electrostatic potential (MEP) and Fukui Function. The TDDFT method and the PCM solvent model were used for the analysis of electronic properties such as UV–Vis (in the gas phase, methanol and DMSO) and compared with the experimental UV–Vis spectra. Electron excitation analysis from occupied to unoccupied orbitals in a single pair of electrons takes place. Hole and Electron density distribution maps (EDD and HDD) were drawn in an excited state with solvents. Intermolecular charge transfer (ICT) was explained with the help of Natural Bond Order (NBO). Study of donor-acceptor interconnections were done via NBO analysis. Exploration of intermolecular interactions via Hirshfeld surface showed 4-MP stabilized mainly by formation of C—H/H—C contacts. Drug-likeness and molecular docking was done to determine the nature and interaction between ligand and protein respectively by considering the further its uses in medicines.

Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde

1H-Indole-3-carbaldehyde (1H-I3A) was investigated experimentally by NMR (1H-NMR and 13 C-NMR in solution form), FT-Raman, FT-IR, UV-Visible and quantum chemically by DFT approach. 3 D and 2 D surface analysis was carried by Hirshfeld surface analysis. The B3LYP method and the 6-311++G(d,p) basis set were used to optimize the molecular structure and vibrational modes. Optimized binding parameters and experimental binding parameters are in good agreement. VEDA (Vibrational Energy Distribution analysis) successfully carried out and complete tasks for the distribution of potential energy. 1H-NMR and 13 C-NMR shifts were estimated with GIAO method and the results compared with experimental spectra. The TDDFT method and the PCM solvent model were used for the analysis of electronic properties such as UV-Vis (in the gas phase, methanol and DMSO) and compared with the experimental UV-Vis spectra. The HOMO/LUMO energy results underscore that sufficient charge transfer has taken place within the molecule. Studies of donor-acceptor connections were performed using NBO analysis. The MEP surface analysis was performed and charge distribution was demonstrated. The degree of relative localization of electrons was analyzed using the FLF diagram. The Fukui functional analysis to find possible points of attack for various substituents. Molecular electrostatic potential (MEP) was created and 3-D color representation shows reactive sites. Study of donor-acceptor interconnections were done via NBO analysis. The biological study like molecular docking was done with 7 different receptors to find the best ligand-protein interactions and drug similarities.

Catechin and Epicatechin. What’s the More Reactive?

Catechin and epicatechin are two isomeric flavonoids. Despite the vital properties highlighted by numerous scientific studies, very little data is available on the intrinsic reactivity of these compounds. To provide more details on the stability and reactivity of catechin and epicatechin, this study is performed by means of theoretical calculation methods. For this purpose, geometry optimizations and frequency calculations at the B3LYP/6-31 + G (d, p) level of theory has been carried out and Natural Bond Orbital (NBO) analysis and VEDA (Vibrational Energy Distribution Analysis). The geometric and energy parameters and NBO analysis show that catechin appears more stable than epicatechin. The hydroxyl group position on the ring C of the catechol structure represents a factor that influences this relative stability. The global and local reactivity parameters reveal that epicatechin becomes more reactive than catechin. They indicate that their hydroxyl groups correspond to their most receptive sites. Fukui indices, VEDA and acidity study establish that O28–H29 remains the most reactive.

Structure Activity Relationship, Topological Analysis and Molecular Docking Analysis of Pharmaceutical Molecule 2356 -Tetrafluoro-4-Pyridine Carbonitrile

The theoretical vibrational spectral features of 2,3,5,6 Tetrafluoro-4-pyridinecarbonitrile were explored and compared with experimental results. The geometrical parameters, vibrational wavenumbers, bonding features and Energies were calculated at the B3LYP level with the basis set 6-311++G(d,p) levels. The calculated wavenumbers, vibrational energy distribution Analysis (VEDA), potential energy distributions (PEDs), and vibrational spectra were used to suggest reliable vibrational assignments. Molecular Electrostatic Potential investigations revealed the reactive zones around the molecule. The computed HOMO-LUMO energies were -8.369 and -3.380 eV, respectively, indicating charge transfer inside the molecule. The charge transfer of charge due to intra molecule interactions has been explained using naturalbond orbital analysis. The ELF and LOL calculations were provide a visual aid for interpreting the results of electronic structure. The molecular docking approach was used to find the optimal ligand–protein orientation using the ligand 2,3,5,6 Tetrafluoro-4 pyridinecarbonitrile, which was docked with five distinct proteins. The main aim of the present study is to evaluate the biological activity of the selected compound using theoretical calculations.

Isotope effect of rovibrational distribution of hydrogen molecules desorbed from amorphous carbon

When the hydrogen isotope atom is injected into the amorphous carbon with the incident energies E in of 20, 50, and 80 eV, we obtain the following physical quantities of hydrogen isotope atoms/molecules emitted from the amorphous carbon using molecular dynamics and heat conduction hybrid simulation. The physical quantities are the time evolution of the emission rate, the depth distribution of the original location of the hydrogen emitted from the target, the polar angular dependence, and the translational, rotational, and vibrational energy distributions. In addition, the approximate analysis yields the emission distributions at the vibrational (v) and rotational (J) levels. Using these distributions, we evaluate the rotational temperature T rot for v = 0 and small J states. From the above, it is found that molecules with higher rotational levels J tend to be emitted as E in increases or as the mass of hydrogen isotope increases. Moreover, the isotope effect appears in the mass dependence of T rot.

Experimental and computational investigation on spectroscopic characterization, molecular modeling and biological evaluation of 3, 3′, 4′7-tetrahydroxyflavone, 3, 3′, 4′7-tetrahydroxyflavone-6-methoxymethane against in A549 cells

The Molecular structural, vibrational, frequencies electronic and potential energy distribution of 3, 3′ , 4′7-tetrahydroxyflavone and 3′, 4′7-tetrahydroxyflavone-6-methoxymethane molecules have been carried out using the techniques of FT-IR and FT-Raman spectra with the aid of computational calculations and compared with experimental calculations. The electronic properties, such as highest occupied molecular orbital and the lowest unoccupied molecular orbital energy levels, molecular electrostatic potential and atomic charges analysis were performed at above levels. The correlation graphs of observed versus calculated vibrational frequencies were plotted and density functional theory gave better wavenumber agreement than others. Molecular docking study show that the intermolecular hydrogen-bonding interactions and binding free energy of -8.4 kcal/mol and -8.1 kcal/mol between 3THDFN and 6THDFN with 1AO6 protein were reported and this study supported the in designing structure-based Human Serum Albumin (HSA) receptors may be of significant biological and pharmaceutical importance. In additional, the in vitro cytotoxicity of compounds confirms the anticancer activity against human lung cancer cell lines was assessed in 24-h tetrazoliumbromide-dye (MTT) cytotoxicity assays. Hence, the present investigations pave the way for the development of lung cancer drugs (A549).

Wavelet packet analysis on blasting vibration signal under different cutting method

For the smooth blasting method, the straight parallel hole cutting method, single wedge hole cutting method and double wedge hole cutting method have been devised. Corresponding to the devised cutting methods, the blasting test have been carried out in site. By the blasting vibration monitor technology, the blasting effect and peak blasting vibration velocity have been considered and compared. From the points of blasting footage, half hole ratio of the peripheral hole, rock slag throwing distance and the homogenization degree of rock slag, the blasting effect has been assessed separately. In advance, for straight parallel hole cutting, there is a rather higher ratio in the low frequency band area, the Power Spectral Density (PSD) mainly concentrated in the range of 0-100 Hz. However, for the wedge hole cutting, the PSD mainly ranges from 0 to 800 Hz, concentrated in a higher frequency band area. Meantime, for straight parallel hole cutting, the overall energy distribution is in the low frequency part, and the distribution difference is a bit large. For the single wedge hole cutting, about 25 % of the energy in the second layer is concentrated in the range of 1000-2000 Hz. In the third layer, about 20 % of the energy is concentrated in the range of 1500-2000 Hz. Furthermore, for the double wedge hole cutting, the energy distribution is basically uniform, and there is equivalent vibration energy distribution in each frequency band. In the second layer, about 50 % of the energy is concentrated in the high frequency part, that is in the 1000-2000 Hz. Even in the range of 1750-2000 Hz, there is about 20% of the energy still distributed here.

Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies

We report the synthesis and characterisation of the Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl) benzene sulfonamide (DITH) prepared the by condensation of 3,5-diiodosalicylaldehyde and sulfathiazole. The synthesised compound was characterised with spectral techniques like FTIR, 1HNMR and UV-Visible spectroscopy. The molecule was optimised using computational methods employing DFT/B3LYP/cc-pVDZ/Lanldz(I) basis sets followed by the simulation of the vibrational spectra, scaled and compared with experimental spectra for vibrational assignment and potential energy distribution. The 1HNMR calculated from the standard GIAO method with DMSO as a solvent was also compared with experimental spectra. The UV-Vis spectrum calculated using TD-DFT/CAM-B3LYP/cc-pVDZ/Lanl2dz(I). Wave function based properties like localised orbital locator, electron localisation function and non-covalent interactions has been studied extensively. The compound DITH's pharmacodynamic indicated that the compound has excellent drug-likeness properties. Prediction of the activity and structure spectra (PASS) studies predicted that it has anti-infective properties, confirmed by a docking score of -7.1 and -7.2 kcal/mol for antibacterial and antifungal properties. Experimental studies show that the newly synthesised Schiff base shows significant inhibition of bacteria and fungi growth compared to standard drugs.

Novel bisthiazole ligand and its copper(II) complex with unusual seven membered ring: Synthesis, characterization, experimental and theoretical study of the effect of ligand flexibility, and antimicrobial activity

In the search of antimicrobial agents a novel bisthiazole ligand containing a methylamine linker (ethyl 2-((2-methylthiazole-4-yl)methylamino)thiazole-4-carboxylate (BTa) and its copper(II) complex [CuCl2BTa]·2H2O were synthetized. Both compounds were characterized by analytical and spectroscopic methods. Single crystal X-ray diffraction of copper complex evidence a pentacoordinated copper(II) center of intermediate geometry forming 5 and 7 membered chelate rings with BTa acting as a tridentate ligand leaving the amine NH group in the thiazole linker available for participation in intermolecular interactions. Structure packing was analyzed by means of Hirshfeld surfaces, 2D fingerprint plots and lattice interaction energies were assessed. In order to deepen the understanding of the coordination to the flexible ligand DFT studies were carried out at the B3LYP/LANL2DZ level of theory. Calculated FTIR frequencies were used to perform a Vibrational Energy Distribution Analysis (VEDA) where potential energy distribution of vibrational was determined. Minimum inhibitory concentrations for BTa and CuBTa on E. coli ATCC 25922, S. aureus ATCC 25923, P. aeruginosa ATCC 9027 and C. albicans ATCC 10231 were determined.

Scalable Graphene Defect Prediction Using Transferable Learning.

Notably known for its extraordinary thermal and mechanical properties, graphene is a favorable building block in various cutting-edge technologies such as flexible electronics and supercapacitors. However, the almost inevitable existence of defects severely compromises the properties of graphene, and defect prediction is a difficult, yet important, task. Emerging machine learning approaches offer opportunities to predict target properties such as defect distribution by exploiting readily available data, without incurring much experimental cost. Most previous machine learning techniques require the size of training data and predicted material systems of interest to be identical. This limits their broader application, because in practice a newly encountered material system may have a different size compared with the previously observed ones. In this paper, we develop a transferable learning approach for graphene defect prediction, which can be used on graphene with various sizes or shapes not seen in the training data. The proposed approach employs logistic regression and utilizes data on local vibrational energy distributions of small graphene from molecular dynamics simulations, in the hopes that vibrational energy distributions can reflect local structural anomalies. The results show that our machine learning model, trained only with data on smaller graphene, can achieve up to 80% prediction accuracy of defects in larger graphene under different practical metrics. The present research sheds light on scalable graphene defect prediction and opens doors for data-driven defect detection for a broad range of two-dimensional materials.

Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised orbital locator) of 3-Ethoxy Salicilaldehyde

ABSTRACT In the present study, 3-Ethoxy Salicilaldehyde (3ES) was investigated in terms of structural, vibrational spectroscopic and theoretical analyses. All the theoretical calculations were done with the density functional theory method. The natural bond orbital analysis had been done to understand the probable charge transfer interaction in the molecule. The Frontier molecular orbitlas’ molecular electrostatic potential surface has been plotted and the reactive sites of electrophilic and nucleophilic attacks of the molecule have been estimated. The possible vibrations were identified and analysed using the Vibrational Energy Distribution Analysis 4 (VEDA 4) program and Vibrational spectrum. The Fukui function analysis was also used to predict the reactive sites of electrophilic and nucleophilic attacks for the 3ES molecule. Based on electron density, weak interactions of the studied molecules were identified with the aid of RDG analysis. The dipole moment, polarisaility, first-order hyperpolarisability (α 0) and related properties (β, α 0 and Δα) and second-order hyperpolarisabilties were calculated for the identification of non-linear optical activity of the molecule. The second harmonic generation study also has been done for understanding the non-linear optical activity of the molecule.

Rotation‐translation collision model for DSMC with restricted energy exchange

AbstractIn the standard implementation of Borgnakke–Larsen (BL) rotation and translation energy exchange in DSMC not every rotational mode of each molecule is active in every collision. In some collisions, the rotation mode of one molecule is “frozen” (cannot be changed by the collision); in other collisions the rotation mode of both molecules is frozen. Different relaxation rates are obtained by varying the proportion of frozen‐rotation collisions. In 1974 Larsen and Borgnakke proposed a “restricted exchange” version of BL in which a portion of the energy of each mode is frozen in each collision; the method seemed physically plausible but did not satisfy the detailed balance condition. In 1978 Pullin proposed a general restricted exchange of BL exchange which did satisfy the detailed balance condition; it was more CPU intensive than the original BL scheme. It was seen as “laborius” and “cumbersome” and it seemed to be incompatible with vibration energy‐exchange models. Here a simplified version, a special case, of Pullin's restricted exchange scheme is described. The new method is only 12%–17% more CPU‐intensive than standard BL methods and can be used with the standard DSMC quantum vibration exchange model. It is shown that the elimination of frozen‐rotation collisions changes the high energy distribution of vibration energy in nonequilibrium conditions which may slightly decrease the nonequilibrium dissociation rate when restricted exchange is used with the quantum‐kinetic method for dissociation reactions.

Vibrational energy distribution in plate excited with random white noise

In Statistical Energy Analysis (SEA) and more generally in all statistical theories of sound and vibration, the establishment of diffuse field in subsystems is one of the most important assumption. Diffuse field is a special state of vibration for which the vibrational energy is homogeneously and isotropically distributed. For subsystems excited with a random white noise, the vibration tends to become diffuse when the number of modes is large and the damping sufficiently light. However even under these conditions, the so-called coherent backscattering enhancement (CBE) observed for certain symmetric subsystems may impede diffusivity. In this study, CBE is observed numerically and experimentally for various geometries of subsystem. Also, it is shown that asymmetric boundary conditions leads to reduce or even vanish the CBE. Theoretical and numerical simulations with the ray tracing method are provided to support the discussion.

Real-time chatter detection via iterative Vold-Kalman filter and energy entropy

Real-time chatter detection is important in improving the surface quality of workpieces in milling. Since the process from stable cutting to chatter is characterized by the progressive variation of the vibration energy distribution, entropy has been utilized to capture the decreasing randomness of vibration signals when chatter occurs. To make such an index more sensitive to transitions of the cutting state, the entropy can be computed based on signal components obtained through signal decomposition techniques. However, the classic empirical mode decomposition (EMD) is difficult to put into practice due to its weak robustness to noises. The up-to-date variational mode decomposition (VMD) has strict requirements on a priori information about the signal and thus is not applicable either. In this paper, a novel method named the iterative Vold-Kalman filter (I-VKF) is proposed under the framework of the greedy algorithm, where the Vold-Kalman filter (VKF), a classic order tracker for rotating machinery, is improved to recursively extract each signal component. In the meantime, a spectrum concentration index–based technique is developed for the estimation of the instantaneous chatter frequency to adaptively determine the filter parameter. Numerical examples demonstrate the superiority of the I-VKF over the original VKF, EMD, and VMD, especially in the presence of strong noises. Combined with the energy entropy of extracted components and an automatically calculated threshold, the proposed strategy greatly helps in timely chatter detection, which has been verified by dynamic simulation and experiments.

Visualizing Non-Covalent interactions between Propylamine and 2-Chlorobenzyl alcohol in Benzene: Theoretical and Dielectric relaxation studies

The non-covalent interactions of propylamine (pa) with 2-chlorobenzyl alcohol (2cbOH) in benzene have been studied by theoretical and dielectric relaxation studies. In the theoretical method, the optimized structure of pa2cbOH is achieved by the DFT method in B3LYP/6-311++G (d,p) basis set at ground level d,p orbitals. The Vibrational energy distribution analysis is adopted to find the vibrational assignment of pa2cbOH, as well as it compared with the experimental observations. Stability, electronic effects are determined through the chemical reactivity parameters with the help of FMO analysis. The hydrogen bonding and Vander Waals interactions of pa2cbOH are confirmed with reduced density gradient (RDG) isosurface. In Dielectric relaxation analysis, various dielectric parameters like ε′, ε″, ε0 and ε∞ were determined for five different mole ratios of pa2cbOH. Higasi’s single frequency equation and Gopalakrishna’s single frequency concentration variation methods are validated by measuring the multiple relaxation time τ1 and relaxation time τ2 for group rotation of pa2cbOH. The strength of hydrogen bonding and other weak interactions were determined using the values τ1 and τ2.

Normal mode calculation and infrared spectroscopy of proteins in water solution: Relationship between amide I transition dipole strength and secondary structure

Dipole Strength (DS) of the amides has gained a renewed interest in chemical physics since it provides an important tool to disclose the on-site vibrational energy distributions. Apart from earlier experimental efforts on polypeptides, little is still known about DS in complex proteins. We accurately measured the Fourier Transform Infrared absorption spectra of nine proteins in water solution obtaining their Molar Extinction Coefficient in the amide I and II spectral region. Our results show that the amide I DS value depends on the protein secondary structure, being that of the α-rich and unstructured proteins lower by a factor of 2 than that of the β-rich proteins. The average DS for amino acids in α and β secondary structures confirms this finding. Normal Mode calculation and Molecular Dynamics were performed and used as tools for data analysis and interpretation. The present outcomes corroborate the hypothesis that antiparallel β-sheet environment is more prone to delocalize the on-site CO stretching vibration through coupling mechanisms between carbonyl groups, whereas α-helix structures are energetically less stable to permit vibrational mode delocalization.

Eigenmodes and resonance vibrations of graphene nanomembranes

Natural and resonant oscillations of suspended circular graphene and hexagonal boron nitride (h-BN) membranes (single-layer sheets lying on a flat substrate having a circular hole of radius $R$) have been simulated using full-atomic models. Substrates formed by flat surfaces of graphite and h-BN crystal, hexagonal ice, silicon carbide 6H-SiC and nickel surface (111) have been used. The presence of the substrate leads to the forming of a gap at the bottom of the frequency spectrum of transversal vibrations of the sheet. The frequencies of natural oscillations of the membrane (oscillations localized on the suspended section of the sheet) always lie in this gap, and the frequencies of oscillations decrease by increasing radius of the membrane as $(R+R_i)^{-2}$ with nonezero effective increase of radius $R_i>0$. The modeling of the sheet dynamics has shown that small periodic transversal displacements of the substrate lead to resonant vibrations of the membranes at frequencies close to eigenfrequencies of nodeless vibrations of membranes with a circular symmetry. The energy distribution of resonant vibrations of the membrane has a circular symmetry and several nodal circles, whose number $i$ coincides with the number of the resonant frequency. The frequencies of the resonances decrease by increasing the radius of the membrane as $(R+R_i)^{\alpha_i}$ with exponent $\alpha_i<2$. The lower rate of resonance frequency decrease is caused by the anharmonicity of membrane vibrations.

Experimental and Quantum chemical analyses of S-benzyl-β-N-(1-(4-fluorophenyl)ethylidene)dithiocarbazate as biologically active agent

S-benzyl-β-N-(1-(4-fluorophenyl)ethylidene)dithiocarbazate (HL), Schiff base of S-benzyl dithiocarbazate was synthesized by 1:1 condensation between S-benzyl dithiocarbazate and 4-Fluoroacetophenone. It's in-vitro cytotoxicity is assayed against two habitually infection causing bacteria strains including gram-positive Staphylococcus aureus and gram-negative Escherichia coli for antibacterial activity. The results showed appreciable biological activity and the activity increased with increase in concentration. The Hard-Soft NS Schiff base (HL) was characterized by FT-IR, H1-NMR, Raman, and UV–VIS spectroscopic techniques. Theoretical quantum chemical calculations were performed using DFT in combination with B3LYP exchange correlation functional and 6–311++ G (d, p) basis sets level. The calculated values of chemical potential (µ), HOMO-LUMO energy gap, chemical hardness (ɳ), softness (S), ionization energy (IE), electron affinity (EA), dipole moment (D), electronegativity (χ), electrophilicity (ω) and relative stabilization energy of the compound were 0.30852 eV, 0.15928 eV, −0.1492 eV, 1.5341 eV, −0.22890 eV, −0.07962 eV, 3.4689 Debye, −0.30852 eV, −0.31883 eV and −1624.7264 eV respectively. VEDA-4 (Vibrational energy distribution analysis) software was employed for theoretical FT-IR spectrum analysis which yielded 103 fundamental vibrational modes along with potential energy distribution percentage (PED%) showing non-linearity of HL.

Vibration analysis and band-gap characteristics of periodic multi-span power transmission line systems

Vibration analysis of periodic multi-span power transmission line systems is conducted and their band-gap characteristics are analyzed. Nonlinear partial differential equations of a unit cell of a periodic multi-span transmission line system are derived using the extended Hamilton principle along with their boundary conditions, where there is rigid-flexible coupling between an insulator and the cable. An accurate global spatial discretization method is used to deal with complex boundary conditions caused by sway of insulators and obtain spatially discretized, linearized equations of the unit cell. Two approaches are used: one spatially discretizes linearized governing partial differential equations and boundary conditions and the other applies Lagrange’s equations to spatially discretized, linearized energy and virtual work expressions. After obtaining spatially discretized, linearized equations, band gaps associated with wave propagation in a periodic infinite-span system are obtained using Bloch theory. Vibration transmissibility and energy distribution of a periodic finite-span system are studied using the transfer matrix method. From the relation between the wave frequency and characteristics of propagation constants, interaction between local vibration of the unit cell and global wave propagation among different spans is illustrated. Band gaps obtained from a finite-span system approach those from an infinite-span system when the number of cells becomes sufficiently large. A comprehensive parametric study is conducted to highlight effects of parameters of insulators and the cable on band gaps of the periodic multi-span transmission line system. Different types of curve veering phenomena that are related to the wave propagation problem of the periodic infinite-span transmission line system are observed for the first time among initial and cut-off frequencies of adjacent band gaps. Existence of band gaps and parametric study results can provide some support for design and vibration control of a power transmission line system.

Phononic metastructures with ultrawide low frequency three-dimensional bandgaps as broadband low frequency filter

Vibration and noise control are among the classical engineering problems that still draw extensive research interest today. Multiple active and passive control techniques to resolve these problems have been reported, however, the challenges remain substantial. The recent surge of research activities on acoustic metamaterials for vibration and noise control are testimony to the fact that acoustic metamaterial is no longer limited to pure theoretical concepts. For vibration and noise control over an ultrawide frequency region, 3-D metastructures emerge as a novel solution tool to resolve this problem. In that context, the present study reports a novel proposal for 3-D monolithic phononic metastructures with the capability to induce low frequency ultrawide three-dimensional bandgaps with relative bandwidth enhancements of 157.6% and 160.1%. The proposed monolithic metastructure designs consist of elastic frame assembly that is connected with the rigid cylindrical masses. Such structural configuration mimics monoatomic mass-spring chain where an elastic spring is connected with a rigid mass. We develop an analytical model based on monoatomic mass-spring chain to determine the acoustic mode frequency responsible for opening the bandgap. The wave dispersion study reveals the presence of ultrawide bandgaps for both types of metastructures. The modal analysis shows distribution of vibration energy in the bandgap opening (global resonant mode) and closing (local resonant mode) bounding edges. We further analyze the band structures and discuss the physical concepts that govern such ultrawide bandgap. Vibration attenuation inside the bandgap frequency range is demonstrated by frequency response studies conducted by two different finite element models. Thanks to additive manufacturing technology, 3-D prototypes are prepared and low amplitude vibration test is performed to validate the numerical findings. Experimental results show the presence of an ultrawide vibration attenuation zone that spreads over a broadband frequency spectrum. The bandgaps reported by the proposed metastructures are scale and material independent. The research methodology, modelling and design strategy presented here may pave the way for the development of novel meta-devices to control vibration and noises over a broadband frequency range.