Theoretical Vibrational Spectra Research Articles

4-Carboxyanilinium dihydrogen phosphate monohydrate, an organophosphate adducts of 4-amino benzoic acid: Structural, vibrational, thermal, and computational studies

4-Carboxyanilinium dihydrogen phosphate monohydrate (4-CAH2PO4·H2O), an organophosphate adduct, was synthesized and characterized by single-crystal X-ray diffraction, Fourier transform infrared (FTIR), Differential scanning calorimetry (DSC) and computational analysis performed using CrystalExplorer 21, Gaussian 09W and Multiwfn 3.7 software. The complex 4-CAH2PO4·H2O crystallized in the triclinic space group, P-1, with two molecules each of 4-carboxyanilinium (4-CA) cations, H2PO4– anions, and water, respectively, in an asymmetric unit. Crystal data for C7H12NO7P: triclinic, space group P-1, a = 8.5238(2) Å, b = 8.9068(2) Å, c = 14.4976(4) Å, α = 106.456(2)°, β = 90.195(2)°, γ = 92.811(2)°, V = 1054.13(5) Å3, Z = 4, T = 293 K, μ(Cu Kα) = 2.587 mm-1, Dcalc = 1.595 g/cm3, 18182 reflections measured (6.358° ≤ 2Θ ≤ 146.396°), 4149 unique (Rint = 0.1018, Rsigma = 0.0521) which were used in all calculations. The final R1 was 0.0584 (I > 2σ(I)) and wR2 was 0.1712 (all data). The organic layer containing 4-CA cations and the inorganic layer containing phosphate anions and water molecules in 4-CAH2PO4·H2O crystals are connected through a three-dimensional network of strong charge-assisted N–H···O and C-OH···O hydrogen bonds. The fingerprint plot of 4-CAH2PO4·H2O obtained indicated that the most prominent interaction corresponds to the short O···H contact, followed by the H···H and H···C contacts. The intermolecular interaction topology of 4-CAH2PO4·H2O has been quantitatively analyzed. The 4-CAH2PO4·H2O complex was optimized by density functional theory (DFT) with B3LYP/6-31G basis set and the theoretical IR vibrational spectra determined. The noncovalent interaction (NCI) and quantum theory of the atom in the molecule (QTAIM) analysis were done using Multiwfn 3.7 software. 4-CAH2PO4·H2O complex structure and its computational analysis are also compared with that of 4-carboxyanilinium dihydrogen phosphate (4-CAH2PO4).

Vibrational Analysis of Constrained Molecular Systems.

Vibrational spectroscopy, including infrared (IR), Raman spectroscopy, and vibrational circular dichroism, is instrumental in determining the structure and composition of molecules. These techniques are highly sensitive to molecular conformations. However, full molecular optimization, necessary for theoretical vibrational spectra, can lead to unintended conformational changes, especially in large biomolecules like polypeptides. To address this, dihedral angle constraints can be imposed during optimization to preserve the molecule's native conformation. Constraint-optimized molecular geometries, not being true stationary points in the full configurational space, pose challenges for traditional vibrational analysis. We address this by considering such geometries as subspace minima, reformulating vibrational analysis to incorporate constraints. Normal modes and spectra consistent with these constraints are obtained by projecting the force constant matrix onto a space orthogonal to the constrained coordinates. This method, illustrated by the example of enkephalin, yields 3N - 6 - m nonzero frequencies after constraint projection, demonstrating its applicability to biomolecules with flexible conformations. Our approach offers a comprehensive mathematical framework to compute vibrational spectra of molecules with conformationally flexible subunits under environmental constraints.

Study on the structural and photophysical properties of N-acyl amino acid europium complexes

In this paper, a series of acyl amino acid europium complexes (Eu[CH3(CH2CH2)nCONHCH(CH3)COO]3, n = 0 ∼ 5) were synthesized using N-acyl amido alanine as ligands, and their structures and photophysical properties were studied.The structural and functional group information of europium complexes was obtained by elemental analysis, as well as infrared and hydrogen nuclear magnetic spectral analysis (1H NMR). The theoretical structure of the complexes was obtained by density functional theory (DFT) calculations; the theoretical structure of the complex was shown to be reliable by the comparison of theoretical and experimental vibrational and 1H NMR spectra. Additionally, the photophysical properties of the solid complexes at room temperature were determined by analysis of Ultraviolet–visible spectroscopy(UV–vis) and luminescence spectra. From the test results, it can be seen that the complex had good light absorption capacity in the range of 200–––300 nm; By comparison of the luminescence intensities of the complexes and EuCl3 proved that acyl amino acid ligands played a role in sensitizing Eu3+ characteristic luminescence. In addition, the effect of solution concentration on fluorescence performance has been studied. It can be inferred that complexes with longer carbon chains are less prone to aggregation in solution (increasing repulsive forces with increasing hydrophobicity), and the concentration, where fluorescence quenching occurs, is higher. Moreover, the solvent effect on the luminescence performance of the complexes was investigated by testing the luminescence spectrum of the complexes with different carbon chain lengths in a methanol solution(0.01 mol/L). Finally, the variable temperature spectral analysis provided information on the temperature-dependent variation of the luminescence properties of the complexes. The fluorescence performance of complexes with different carbon chain lengths that having different changing trends with temperature, with long carbon chain complexes exhibiting better high-temperature fluorescence stability.

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State.

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the P-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

Infrared and Raman vibrational modelling of β-C2S and C3S compounds

Density Functional Theory was applied to obtain a refined IR and Raman theoretical vibrational spectra of the major silicate phases of Portland cement, i.e. dicalcium silicate (β-C2S) and tricalcium silicate (C3S). We investigate the crystal structure and vibrational frequency values in the electronic ground state using a plane wave density functional method with new norm-conserving pseudopotentials. The calculated results show that the optimized geometry can reproduce the crystal structure well, and the theoretical vibrational frequency values show good agreement with the experimental values and allow us to describe some uncertainties in the experimental assignments previously described. The assignment performed for 100–1200 cm−1 region shows that the vibrations of C2S and C3S are presented in the IR spectra, while the vibrations with a minor contribution from the silica groups are observed in the Raman spectra. Satellite bands from C3S are observed in the experimental spectra but there not in the calculated one.

DFT study of molecular interaction between Menthol and Myristic Acid

Menthol is used to treat minor aches and pains of the joints and muscles, whereas Myristic Acid is a surfactant, emulsifier and cleansing agent and plays various roles in the cosmetic industry, even as a lubricant. Considering their extensive pharmaceutical usage and cosmetic value, the molecular interaction between Menthol and Myristic Acid is investigated in our current work. Density Functional Theory at B3LYP/6–311 + G (d, p) basis state is employed to study the interacting mechanisms of the two compounds. The occurrence of a charge transfer path between Menthol and Myristic Acid is confirmed by second-order delocalization energies E(2) using the natural bond orbital (NBO) study. The atom in molecule (AIM) study is performed using Multiwfn Software. Thefrontier molecular orbitals(FMOs) and molecularelectrostatic potential(MEP) of the complex were analyzed by theoretical calculations. The detailed analysis of the vibrational spectra has been carried out using the Vibrational Energy Distribution Analysis (VEDA) program. The theoretical and experimental FTIR vibrational spectra are compared and found in good correlation. Molecular docking analysis of the complex with the protein receptor 5KF4 PDB ID has been performed using Autodock tool and binding energy is −4.07 kcal/mol.

Crystal Structure, Photophysical Study, Hirshfeld Surface Analysis, and Nonlinear Optical Properties of a New Hydroxyphenylamino Meldrum's Acid Derivative.

The structural, photophysical, and vibrational properties of a new hydroxyphenylamino Meldrum's acid derivative, 3-((2-hydroxyphenylamino)methylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione (HMD), were studied. The comparison of experimental and theoretical vibrational spectra can help understand basic vibration patterns and provides a better interpretation of IR spectra. The UV-Vis spectrum of HMD was computed using density functional theory (DFT)/B3LYP/6-311 G(d,p) basis set in the gas state, and the maximum wavelength was in accord with the experimental data. The molecular electrostatic potential (MEP) and Hirshfeld surface analysis confirmed O(1)-H(1A)···O(2) intermolecular hydrogen bonds in the HMD molecule. The natural bond orbital (NBO) analysis provided delocalizing interactions between π→π* orbitals and n→σ*/π* charge transfer transitions. Finally, the thermal gravimetric (TG)/differential scanning calorimeter (DSC) and the non-linear optical (NLO) properties of HMD were also reported.

Structural Features of Monoethanolamine Aqueous Solutions with Various Compositions: A Combined Experimental and Theoretical Study Using Vibrational Spectroscopy.

In this work, we studied aqueous solutions of monoethanolamine (MEA), which are widely used to remove CO2 from flue and oil gases. This study combined experimental and theoretical methods of vibrational spectroscopy, using high-temperature infrared spectroscopy, quantum-chemical calculations of theoretical vibrational spectra, and structural electronic and energy characteristics of model structures. MEA has a propensity to form associations between various compositions and structures with water molecules, as well as those composed solely of water molecules. The structural and energy characteristics of such associates were analyzed in terms of their ability to interact and retain carbon dioxide. The influence of elevated temperatures and concentration of aqueous MEA solution on change in the structure of associates has also been investigated. An analysis of theoretical and experimental vibrational spectra allowed us to examine the IR spectra of MEA solutions, and identify the bands responsible for the formation of associates that would sorb CO2 well, but would delay its desorption from the solution.

SYNTHESIS, SPECTRAL CHARACTERIZATION, DFT AND DOCKING STUDIES OF 5-(4-CHLOROPHENYL)-3-(COUMARIN-3-YL)-1H-PYRAZOLE AND 5-(4-CHLOROPHENYL)-3-(COUMARIN-3-YL)ISOXAZOLE

Five membered hetrocyclic moieties have been proven to possess strong biological activities. The compounds5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-pyrazoleand 5-(4-chlorophenyl)-3-(coumarin-3-yl)isoxazole were synthesized and characterized by IR,1H and 13C NMR, and high-resolution mass spectrometry.The structural optimization and the interpretation of theoretical vibrational spectra is made by the Gaussian 09 software and the B3LYP/6-31G density functional theory (DFT) approach. Bond lengths, bond angles have all been studied. The Mulliken population analysis on atomic charges is performed. The thermodynamic stability in the ground state and reactivity of the compounds in the excited state are explained by the HOMO–LUMO energy gap. The molecular docking study is carried out usingPyRx. The anti-oxidant activities of the derivatives were determined by DPPH scavenging assay. The synthesized compound showed remarkable antioxidant activity. The newly synthesized compound were tested for their anticancer activity against HeLa cell line in vitro by MTT assay method.

Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons

Abstract Reparameterized semi-empirical methods can reproduce gas-phase experimental vibrational frequencies to within 24 cm−1 or better for a 100-fold decrease in computational cost in the anharmonic fundamental vibrational frequencies. To achieve such accuracy and efficiency, the default parameters in the PM6 semi-empirical model are herein optimized to reproduce the experimental and high-level theoretical vibrational spectra of three small hydrocarbon molecules, C2H2, c-C3H2, and C2H4, with the hope that these same parameters will be applicable to large polycyclic aromatic hydrocarbons (PAHs). This massive cost reduction allows for the computation of explicit anharmonic frequencies and the inclusion of resonance corrections that have been shown to be essential for accurate predictions of anharmonic frequencies. Such accurate predictions are necessary to help to disentangle the heretofore unidentified infrared spectral features observed around diverse astronomical bodies and hypothesized to be caused by PAHs, especially with the upcoming influx of observational data from the James Webb Space Telescope. The optimized PM6 parameters presented herein represent a substantial step in this direction with those obtained for ethylene (C2H4) yielding a 37% reduction in the mean absolute error of the fundamental frequencies compared to the default PM6 parameters.

Exploration of Non Covalent Interactions, Structural, Vibrational, Chemical Reactivity and NLO Properties of 1, 2-Diphenyl-2-Methoxyethanone Oxime: A Theoretical Approach

The main objective of the study is to analyze the structural behavior and non-linear optical activity of 1, 2-diphenyl-2-methoxyethanone oxime (DMEO) by theoretical spectroscopic techniques. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using the MOLVIB program. The UV-Visible spectrum of DMEO in ethanol was simulated using the time-dependent density functional theory calculations. Molecular electron density, topology and natural bond orbital (NBO) analysis were used to explain the strength of interaction. The frontier molecular orbital energies, the HOMO-LUMO gap, and the global reactivity descriptors of the title compound are determined. Molecular electrostatic potential (MEP) is stimulated for identifying the better reactive sites for electrophilic and nucleophilic attacks. The first and second order hyperpolarizability of the title compounds has been exhibited using the computational methods to investigate the non-linear optical (NLO) response and inter/intra-molecular charge transfer mechanism of the mentioned compound. The molecular docking studies were performed to investigate the binding affinity of legend with target receptor.

Structural insights, spectral, flourescence, Z-scan, C-H…O/N-H…O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide

Quantum chemical calculations of geometries and vibrational wavenumbers of N-2(methoxy phenyl)acetamide(N2MPA) in the ground state were carried out by using density functional theory (DFT/B3LYP) method with 6-31G (d,p) basis set. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using MOLVIB program. The experimental 1H and 13C NMR chemical shifts were investigated and then compared with computed NMR data using the gauge – invariant atomic orbital (GIAO) method. The optical nature of the grown crystal was evaluated by using the UV-Vis optical transmittance spectrum. The lower wavelength absorption range and various optical constant for instance, energy band gap, absorption and extinction coefficient, refractive index, susceptibility and Urbach energy values were evaluated. The colourless crystal of N2MPA was grown by slow-evaporation technique. The nonlinear optical (NLO) properties of N2MPA have been investigated using Z-scan technique. The emission behavior of N2MPA was analyzed by fluorescence spectral analysis. Thermal stability of N2MPA was studied by TG-DTA analysis. The HOMO and LUMO energy levels are constructed and the corresponding frontier energy gaps are determined to realize the charge transfer within the molecule. The molecular electrostatic potential(MESP), natural bond orbital(NBO) analysis and topological analysis such as electron localization function(ELF), reduced density gradient(RDG), localized orbital locator(LOL), atoms in molecule(AIM) and FUKUI function analysis have been used to evaluate the intermolecular interaction, especially the hydrogen bonds. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen bonding interactions.

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen selenate ion

• Various isomers of HSeO 4 - (H 2 O) n , n = 0 – 6 are calculated up to MP2/6–31 + G*. • The geometry and vibrational frequencies are studied as a function of cluster size. • Differences between HSeO 4 - in an ionic liquid and water are explained. • A large temperature dependence of the Se-O(H) stretching and SeOH deformation frequencies is predicted. The geometries, energies, and vibrational frequencies of various isomers of HSeO 4 - (H 2 O) n , n = 0 – 6 are calculated at various levels up to MP2/6–31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared. The calculations help to predict the full-widths at half-height and a strong temperature and solvent dependence of the Se-O(H) stretching and SeOH bending vibration.

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion

The geometries, energies, and vibrational frequencies of various isomers of HAsO42−(H2O)n, n = 0–6 are calculated at various levels up to MP2/6–31 + G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared. The As-O(H) stretching mode and AsOH bending mode are predicted to be strongly affected by hydration and should exhibit a marked temperature dependence in aqueous solution.

Structural, spectroscopic and computational studies of two new spirocompounds containing 2,3,4-trimethoxybenzyl group

Two new spirocompounds have been obtained by two different routes. Compound A1 was prepared in a solution of TEAF to connect the trimethoxybenzyl unit with the dioxaspirounit by a single bond. However, Compound A2 was prepared in ethanol to join the trimethoxybenzyl unit with the dioxaspirounit by a double bond. The result of X-ray single-crystal diffraction verifies the two compounds are both the monoclinic systems, space group P21/n (A1) and P21/c (A2). 1D-chained structure was formed by C(1)−H(1A)···O(4) intermolecular hydrogen bonds in A1. However, a 2D frame-work was obtained by C(8)−H(8C)···O(5) hydrogen bonds in A2. The DFT optimized geometric structures with the B3LYP/6–31 G (d, p) basis set are in accord with those crystallographic studies. The experimental and theoretical vibrational frequencies and electronic spectra of A1 and A2 have been investigated. In addition, MEP, NBO and thermodynamic properties have also been studied.

Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents

A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using Fourier-transform infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR) and Ultraviolet–visible spectroscopy. Theoretical vibrational spectra, NMR and some electronic properties of CMB and CCMB have been calculated using Density Functional Theory (DFT), B3LYP functional with a 6–311G++ basis set. UV–Vis spectra obtained by Time-dependent-DFT/ polarizable continuum model (PCM) methods were also compared to experimentally reported spectra. In addition, the molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) were calculated and discussed for the title compounds. The present study examined the use of two molecules as matrix metalloproteinases (MMPs) inhibitors for the treatment of ovarian cancer. Molecular docking results show that both CCMB and CMB bind to MMP-2 with higher affinity (-8.50 and -8.35 kcal/mol) than MMP-1 (-8.24 and -8.07 kcal/mol). According to MD simulations, values of the solvent accessible surface area changed very little from the title molecules. During the MD simulation, the number of H-bonds formed between CMB and CCMB towards targets was also determined.

Synthesis, structural and DFT studies on thiosemicarbazone-based dioxomolybdenum(VI) complexes with co-ligands

5-Chloro-2-hydroxybenzophenone-S-methyl-4-phenylthiosemicarbazone (Η2L1) was synthesized from 4-phenylthiosemicarbazide. Reaction of Η2L1 with [bis(acetylacetonato)dioxomolybdenum(VI)] gave the dioxomolybdenum(VI) complexes with [MoO2(L1)(L2)] composition where L2 is n-pentanol, ethylene glycol monomethyl ether, ethyl acetate, isoamyl alcohol, pyridine, or γ-picoline. The structures of the stable solid complexes were elucidated using elemental analysis, electronic, FTIR, and 1H NMR spectra. Crystallographic analysis of [MoO2(L1)(n-pentanol)] (1) clearly indicated the O,N,N-chelating thiosemicarbazone backbone and the distorted octahedral environment of the molybdenum atom. Complex 1 crystallizes in the monoclinic system with P21/n space group and Z = 4. Moreover, the quantum chemical calculations supporting the experimental data of 1–6 are also reported in this study. Geometric optimization and theoretical vibrational spectra calculations of the complexes were performed by using the B3LYP density functional level of theory with LANL2DZ basis set employing density functional theory (DFT). Also, the non-covalent interaction (NCI) plot index analysis reveals the presence of different kinds of non-covalent interactions in [MoO2(L1)(n-pentanol)] (1).

Investigation on Quantum Computational Analysis and Toxicity Prediction of 4-Nitrophenylisocyanate

The compound 4-nitrophenylisocyanate is known for its various biological properties and class of compounds in medicinal chemistry. In this paper, we are reporting the DFT studies of 4-nitrophenylisocyanate (NPIC). To better understand molecular properties, the computational study, optimized molecular geometry, and reactive parameters were investigated and calculated by employing the method of DFT and B3LYP/6-311++G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO-LUMO). The energy difference between HOMO - LUMO is 4.516 eV, and the MEP was traced to find the reactive sites of the compound. In addition, theoretical UV-visible spectrum and vibrational spectra (FT-IR) were obtained in the gas phase using the TD-DFT method. By using pkCSM toxicity of the compound was also predicted. The Quantum Theory of Atoms in Molecules (QTAIM) framework is used to calculate topological parameters. Different intermolecular interactions are described using terms like Reduced Density Gradient (RDG), Non-Covalent Interactions (NCI), electron density, and electron localization function and electron cloud present in the NPIC molecule.

Synthesis and computational studies on a coumarin derivative: 4-chloromethyl coumarin-7-yl-methacrylate

In this article, we report the synthesis, X-ray structure determination, geometric parameters, vibrational frequencies, NMR, and UV spectra of a coumarin derivative titled 4-chloromethyl coumarin-7-yl-methacrylate (CCMA). In the study, the theoretical vibrational frequencies, NMR and UV spectra, and optimized geometric parameters were computed by using density functional theory with the hybrid methods B3LYP/6-31+G(d,p) basis set. The optimized geometric parameters, vibrational frequencies, and 1H and 13C NMR chemical shifts values were contrasted with experimental values of the title molecule. The theoretical vibrational frequencies were found in concordance with the matching experimental data. The electronic properties of the molecule were studied using the molecular frontier orbital energies, ESP surfaces, the natural bond orbital (NBO), and nonlinear optical (NLO) properties. The study findings show that the molecule has nucleophilic regions around O atoms and the transition from the ground state to the first excited state with the electronic absorption peaks at 318.19 nm in gas. In this study, the remarkable electron delocalization occurred between the donor (C4-C5) anti bond and acceptor (C6-C9) anti bond with 249.60 kcal/mol stabilization energy in the title molecule. Calculated NLO parameters show that CCMA can be used as the NLO material.

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl)-propenone by experimental and DFT methods

The present article encloses synthesis and characterizations of 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl)-propenoneby several experimental techniques such as FT-IR, FT-Raman, NMR and UV-Vis spectral method. The similar techniques are also investigated by computational method using Gaussian softwarewith DFT/ B3LYP/6–311++G (d,p) basis set. Primarily the geometrical parameters obtained by DFT are compared with the related experimental parameters. The experimental FT-IR and FT-Raman spectra of the title molecule are acquired in the span of 4000–400 cm−1 and 4000–50 cm−1 respectively. The complete vibrational analysis of the title molecule is conducted and the assignments concerned to the observed bands are mentioned with the support of potential energy distribution (PED). The comparison between experimental and theoretical vibrational spectra gives a precise knowledgeof the fundamental vibrational modes and leads to a better interpretation of the experimental Raman and infrared spectra. The theoretical NMR (1H and 13C) analysis is conducted by GIAO method for its structural characterization and compared with experimental chemical shifts. In addition to these studies other analyses such as NLO, FMO, MEP, ELF and LOL have been performed to understand the nature of the molecule. Molecular docking studies carried out to understand more common targeted proteins associated with severe acute respiratory syndrome corona virus (SARS-CoV).