Order Hyperpolarizability Values Research Articles

CALCULATION of HOMA AND BIRD AROMATICITY INDICES, NLO and NBO PROPERTIES OF BENIDIPINE

Benidipine hydrochloride, being the derivate of 1,4-dihydropyridine is a calcium channel blocker antihypertensive drug. The aromaticity, natural bond orbital (NBO) and Nonlinear Optical (NLO) parameters properties of Benidipine (BEN) and BENHCl compounds were theoretically investigated using density functional theory (DFT) electronic structure method. Among the values of common aromaticity indices, the Harmonic Oscillator Aromaticity Model (HOMA) and BIRD's (Aromaticity Index) for electronic delocalization show that the aromaticity of the nitrophenyl group is higher in BEN and BENHCl compounds, and also the aromaticity in the gas phase is higher than that in water, octanol and DMF phase. In compound BEN, it was observed that as the dielectric constant of the medium increased, the aromaticity difference increased slightly. In the compound BEN, the correlation coefficient between HOMA values and aromatic fluctuation index (FLU), para delocalization index (PDI) and para-linear response (PLR) for the nitrophenyl group is higher than that the phenyl group. Donor-acceptor transitions, stabilization energies, intramolecular charge transfer were determined by natural population analyses. NLO parameters such as dipole moment, polarisibility and first order hyperpolarizability values of the BEN and BENHCl compound were also studied.

Design strategy of microbially produced semiconductor maquettes of Cu2Se4SnZn8+ crystal alloy for enhanced harmonic generations

During present study, we have attempted to present few nanosized maquettes of a semiconductor alloy which can be designed under the action of microbes to be utilize for their high-tech applications like their nonlinear optical (NLO) applications. All the designed maquettes are studied for their geometrical, optical, electronic transitions and bonding interactions. It was found that inclusion of late transition metals is more effective in tuning them as NLO switches. Also, the last three maquettes presented both electronegative and electropositive regions to display them as non-sized magnets. Their linear polarizability (<α0 > ), first hyper-polarizability (β0) and second order hyperpolarizability (γ0) values were found as: 0.08–11.42 × 10-24, 0.08.71–11.42 × 10-24, 1.42–71.30 × 10-24 esu respectively. These values were significantly higher than the one presented in literature The intention of this investigation was to investigate the NLO properties of Cu2Se4SnZn8+ crystals for future high-tech applications.

How much length of boron-nitride incorporated benzene like structures can produce efficient harmonic generation at their low-lying excited states?

In this study, exploring the nonlinear optical (NLO) responses by utilizing boron nitride (BN) units as benzene like fused ring chromophores (BTN1-BTN8) are made by correlating their planarity. The chromophore structures containing ring sizes of 3 and 4 (BTN3 and BTN4) demonstrates their significant NLO responses, while higher ring sizes show a decline as their structure become more curved. Their quantum chemical calculations are performed to optimize their molecular structures for their various chemical stability related parameters. Their dipole moments (µtot) ranges between 1.27D for BTN2 to 4.43 D for BTN8 while their average linear polarizability (<α0>) varies from 5.98–7.56 electrostatic units (e.s.u). The chromophore BTN4 exhibits its highest first order hyperpolarizability (β0) value of 9.91 e.s.u. The chromophore BTN3 has the largest second order hyperpolarizability (γ0) value of 11.98 e.s.u and it also has the highest ionization potential (IP) of 5.64 eV, while chromophore BTN4 had a remarkably low EA of −4.91 eV. Their vertical IP (VIP) values ranged from 6.21 eV for BTN1 to 7.56 eV for chromophore BTN7. The chromophore BTN1 displayed a maximum absorption (λmax) at 656 nm with an oscillator strength (f) of 0.0473 and an excitation energy (E) of 1.89 eV. The chromophore BTN4 exhibits a λmax of 366 nm, an f of 0.0012, and an E value of 3.39 eV. The chromophore BTN8 showed the highest λmax value of 1023 nm, an f of 0.0023, and an E value of 1.21 eV.

Structural and spectroscopic investigation of 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane and its NLO activity

To identify promising compounds and to develop a potent non-linear optical material, the molecule 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane (AEMC) was selected. FTIR and FT-Raman spectroscopy techniques were employed to predict the functional groups and vibrational modes of AEMC. Gaussian 09 W software was utilised to analyse the parameters of the optimised title compound. Reactive sites were forecasted using MEP plots. To clarify the chemical significance of the molecule, ELF and LOL are utilised. Furthermore, the presence of interactions within the molecule is confirmed by RDG analysis. The strong and weak hydrogen bonds between the non-bonding atoms of AEMC are studied with the aid of AIM analysis. Additionally, the material's capacity to produce non-linear effects (NLO) was ascertained by examining the linear polarizability and first order hyper polarizability values.

Computational study of electronic excitations properties in solvents, molecular interaction energies, topological and biological properties of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate

The current study emphasis on the structural characterization, solvation effects on electronic, thermodynamical properties and biological studies of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate (E6BP2C) employing DFT technique. Utilising 6–311++G(d,p) source set in DFT/B3LYP method, optimization of the structure & geometrical parameters were acquired. The resulting augmented geometrical factors are then utilized with an appropriate scaling factor to scale the probable vibrational wavenumbers. The MEP map disclosed the locations of electrophilic & nucleophilic regions. To describe the chemical reactivity, FMOs and Fukui function assessments have both been used. Multiwave function has been utilized to investigate topological analysis (ELF, LOL & RDG) and electron - hole dispersal for the excited states has also been pondered. The absorption of maximum wavelengths has been estimated with a variety of solvents utilizing the TD-DFT method and a virtual UV–Visible spectrum. Additionally, the chemical's optical and stability properties were ascertained using computational NBO and NLO investigations. 1.8765E-30 and 1.2688E-29 correspondingly are the 1st order hyperpolarizability values for gas and water phases. Thermodynamic parameters have also been calculated for variable solvents. ADMET along with drug likeness were used to determine the biologic characteristics.

Nucleophilic transformation of 3-substituted-6,8-dimethylchromones with phenylhydrazine under various reaction conditions: Theoretical, spectroscopic characterization and in silico ADME studies

The chemical behavior of 3-substituted-6,8-dimethylchromones 1–3 was examined towards phenylhydrazine under various reaction conditions. Under different molar ratio, reaction of aldehyde 1 with phenylhydrazine produced hydrazone 4 and pyrazole 5. Depending on the solvent used, reacting carbonitrile 2 with phenylhydrazine produced a variety of products; through ring-opening and ring-closure mechanisms. Reaction of carboxamide 3 with phenylhydrazine, afforded chromeno[4,3-c]pyrazole derivative 8. Finally, boiling carboxamide 3 in KOH solution gave 4-hydroxy-6,8-dimethylcoumarin-3-carboxaldehyde (9). Molecular geometries were examined using density functional theory, (DFT/B3LYP) with 6–311 G(d,p) basis sets, to investigate the bond lengths of certain bonds. DFT was also used to compute some global reactivity descriptors including electronegativity (χ), chemical potential (μ), electrophilicity index (ω), softness (S) and hardness (η). Compound 4 is the softest, while compound 9 is more electrophilic and more electronegative. In addition, MEP surface maps were investigated to predict the chemical reactivity of the current molecules. The chemical shifts values of 1H and 13C NMR were assessed utilizing the GIAO method, and the results were compared with those obtained experimentally. The current compounds are appropriate for non-linear optical applications, according to their first order hyperpolarizability values which found 1.5–3 times greater than those of urea. SwissADME was used to explore the features of current compounds' absorption, delivery, metabolism, and excretion (ADME).

Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study

This study explores the structural, molecular and electronic properties of the pentamethyl benzene (PMB) using quantum chemical calculations employing DFT/ B3LYP/6–311++G(d,p) level of theory. Structural parameters, HOMO-LUMO energies, chemical reactivity descriptors and molecular electrostatic potential (MEP) were evaluated from the optimized molecular geometry. The computed small band gap energy, correlated with the UV–visible spectrum, demonstrates that the test molecule has good biological activity. NLO activity of the molecule was also studied by evaluating dipole moment and first order hyperpolarizability values. Intra-molecular charge transfer, donor-acceptor transitions and stabilizations energies were determined from the analyses of natural bond orbital (NBO) and natural population. 1H and 13C chemical shifts were computed from the simulated NMR spectrum following GIAO approach in DMSO‑d6 solvent at the same level of DFT. Furthermore, thermodynamic parameters and rotational constants were also calculated for this molecule.

Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic single crystal

For the first time, a systematic investigation of optimization in the geometrical, vibrational, natural bonding orbital (NBO), electronic, linear and nonlinear optical properties, and Hirshfeld surface analysis for the L-histidinium-l-tartrate hemihydrate (HT) crystal is reported by employing the density functional theory (DFT). The geometrical parameters and vibrational frequencies obtained from the B3LYP/6–311++G(d,p) level of theory are in good agreement with the experimental values. The presence of strong hydrogen bonding interactions in the molecule causes an intense absorption peak in the infrared spectrum below 2000 cm−1. Quantum Theory of Atoms in Molecules (QTAIM) has been used to evaluate the topology of the electron density of a particular molecule to identify the critical points of the system using Multiwfn 3.8. These studies included ELF, LOL, and RDG studies. A time-dependent DFT approach is employed to obtain the excitation energies, oscillator strengths, and UV–Vis spectra for different solvents, such as methanol, ethanol, and water. The NBO analysis of the chosen compound, HT, is performed in terms of atom hybridization and electronic structure. The HOMO-LUMO energies and other associated electronic parameters are also computed. The nucleophilic sites are identified from MEP and Fukui functions analysis. The electrostatic potential and total density of states spectra of HT are discussed in detail. The theoretically obtained polarizability and first order hyperpolarizability values confirm that the grown material HT has NLO efficiency 15.771 times that of urea, and is proposed to be an exceptional nonlinear optical material. In addition, Hirshfeld surface analysis is performed to determine the inter-and intramolecular interactions in the title compound.

Crystal structure, spectroscopic analysis, electronic properties and molecular docking study of costunolide for inhibitor capacity against Onchocerca volvulus main protease

Costunolide, a naturally occurring sesquiterpene lactone, was investigated experimentally and theoretically to determine the structural, electronic, spectroscopic, and chemical reactivity properties. As deduced from a single crystal X-ray diffraction (XRD) analysis, the absolute configurations of the two chiral centres were assigned as (6R,7S). Vibrational frequencies (IR, UV and NMR), electronic properties (HOMO and LUMO), and the molecular structure of costunolide were investigated by DFT calculations using Gaussian 09 molecular package at the B3LYP/6-311++G(d,p) level of theory. NMR chemical shifts were calculated from the magnetic shielding tensors obtained through the gauge-independent atomic orbital (GIAO) method, while the UV-vis spectrum was simulated by time dependent-DFT (TD-DFT) calculations. All calculations showed correlations to experimental data. The 6-311+G(2d,p) basis set was additionally used for better correlation in NMR studies. The first order hyperpolarizability value indicated that costunolide has nonlinear optical (NLO) properties. Costunolide stability arising from hyperconjugative interactions and charge delocalisation was analysed using natural bond orbital (NBO). Thermodynamic parameters also correlated in the temperature range 100–700 K. The molecular docking results showed that costunolide binds strongly to the Onchocerca volvulus main protease with a relative binding affinity of –5.94 kcal mol–1 and an inhibition constant of 44.61 µM.

Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications

Static and dynamic hyperpolarizabilities of transition metals doped C6O6Li6 (TM@C6O6Li6, TM = Sc, Ti, V, Cr and Mn) organometallic complexes are explored for their nonlinear optical response. Interaction energies (Eint) of all TM@C6O6Li6 reveal that these complexes are thermodynamically stable. The highest interaction energy value is noticed for Sc@C6O6Li6 complex (−67.65 kcal mol−1). After doping of transition metals on C6O6Li6, HOMO-LUMO energy gap of respective complexes is significantly reduced and lies in the range of 1.50–2.08 eV, which notified the conducting behavior of complexes. The natural bond orbital charge (NBO) and molecular orbitals densities analyses are used to estimate the charge transfer in complexes and electronic densities of orbitals, respectively. UV-Vis analysis reflects that these complexes can be used in deep ultra-violet laser devices due to their transparency below 200 nm. NLO response is studied at both static and selected dynamic frequencies (532 nm and 1064 nm). The highest static first order hyperpolarizability value (βo = 2.05 ×104 au), third order hyperpolarizability (γtot = 1.99 ×107 au) with higher refractive index (n2 = 1.86 ×10−6 au) are observed for Cr@C6O6Li6 complex. The nonlinear optical properties including dc-Kerr effect and second harmonic generation effects are further enhanced at dynamic frequencies and their values are increased up to 1.26 × 1012 au. These results illustrate the use of these organometallics in optical technologies for achieving better dc-Kerr effect and second harmonic generation effects.

Investigation of the structural, Hirshfeld surface, Z-scan, and molecular modelling of imidazolium fumarate for third harmonic generation applications

• IMFA was synthesized and characterized by various physicochemical studies. • FTIR analysis is done for both parent and product materials. • The first order hyperpolarizability value of IMFA is 2.68 × 10 −30 esu. • The grown crystal becomes transparent and the E g value is 4.15 eV. • The third order NLO properties have been calculated by using Z-scan studies. Single crystals of imidazolium fumarate (IMFA) have been grown and subjected to several experimental studies. Single crystal XRD studies affirm that the IMFA crystal system belongs to the triclinic with a centrosymmetric space group of P-1. The fundamental vibrational modes were affirmed by the FTIR studies. The FT-NMR spectrum was recorded to interpret the number of protons and carbons present in the grown crystal. The grown crystal has good transmission in the region of 400 to 1050 nm. The grown crystal 3 rd order NLO properties have been calculated by using Z-scan studies. The Hirshfeld surface and related fingerprint plots of the IMFA molecule have been analysed. The title molecule electrophilicity index and energy gap HOMO-LUMO were determined. Moreover, the DFT computation of the optimized geometries, NBO, MEP, and molecule hyperpolarizability calculations were also made to explore the structure-property relationship. Graphical Abstract. .

Synthesis, crystal structure, Hirshfeld surface, nonlinear optical properties and computational studies of (E)-4-bromo-N'-(3,4-dimethoxybenzylidene)benzohydrazide single crystal for nonlinear optical applications

(E)-4-bromo-N'-(3,4-dimethoxybenzylidene)benzohydrazide (DMBH) single crystals were synthesized by Schiff base method. The crystal structure of DMBH single crystal was determined using single crystal X-ray diffraction technique. The proton 1H and carbon 13C NMR spectral analysis were studied to identify the molecular structure of the crystal. From UV–Vis spectral analysis the maximum absorption for the DMBH molecule was observed around 338 nm and it reveals the presence of π-π* transition. The different functional group properties were studied via Fourier transform infrared (FTIR) analysis. Density functional theory (DFT) method was used to investigate the HOMO and LUMO energies and their energies were interrelated with the UV spectral analysis. Inter and intra molecular interactions with the assistance of colour coding were discussed using Hirshfeld surface analysis. The intramolecular stabilization by donor-acceptor interactions was investigated with the aid of natural bond orbital (NBO) analysis. In addition, the reactivity of the title compound was calculated by molecular electrostatic potential (MEP) analysis. For DMBH crystal, the first order hyperpolarizability value β0 = 5.0786 × 10−30 esu was obtained and is around 14 times greater than that of urea (0.3728 × 10−30 esu). The third order nonlinear optical (NLO) properties were studied through Z-scan method.

Investigation of Barrier Potential, Structure (Monomer & Dimer), Chemical Reactivity, NLO, MEP, and NPA Analysis of Pyrrole-2- Carboxaldehyde Using Quantum Chemical Calculations

In this work, the structural conformation of pyrrole-2-carboxaldehyde was evaluated using potential energy surface (PES) scan employing DFT computations using B3LYP method with 6-311++G(d,p) level of basis set. The molecule assumed cis form in conformational ground state being more stable than the trans by 15.21 kJ mol−1 due to the orientation of the N–C–C = O dihedral angle. Existence of hydrogen bonds due to intra- and inter-molecular interactions was envisaged. The geometrical parameters of optimized monomeric and dimeric forms have been computed. The computational structural parameters of monomer are in good agreement with its experimental counterparts. The HOMO-LUMO energies were employed for determination of chemical reactivity descriptors. The electronic properties such as frontier molecular orbitals and Global reactivity descriptors were predicted using TD-DFT method. The local reactivity descriptors such as Fukui functions were investigated to determine the electrophilic and nucleophilic attacks within the molecule. The calculated first order hyperpolarizability value exhibited its suitability for non-linear optical applications. Furthermore, the electrophilic and nucleophilic regions of the molecule were studied by molecular electrostatic potential and Fukui functions. 1H and 13C NMR chemical shifts were evaluated using GIAO method employing the same level of theory. NPA analysis and thermodynamic parameters were also calculated.

Experimental and theoretical studies on bis (6-nitroquinoline) fumaric acid co-crystal

6-Nitroquinoline fumaric acid (C11H8N2O4), an organic co-crystal is grown using slow evaporation solution growth technique. The grown crystal is characterized by single crystal X-ray diffraction (SCXRD) and the title compound is crystallized in monoclinic crystal system with P21/n centrosymmetric space group. The OH···N and CH···O hydrogen bonds influence heterodimer formation in the crystal structure. The optical absorption spectrum of the title compound shows an absorption peak at 333 nm which contributes to π→π* transition. The transmission spectrum shows about 82% transparency in the visible region with lower cutoff wavelength 370 nm. The vibrational modes and assignments of functional groups are done using FTIR and Raman spectroscopic analyses. The CO stretching is the most characteristic vibration of the carboxylic acid group and it typically appears at 1393 cm−1. The thermal behavior of the present compound is evaluated by TG/DSC techniques and the melting point of the title crystal is 191 °C. The finger print plots show that H···O (41.9%) interactions are dominated interactions. These interactions are responsible for CH···O hydrogen bonds which play vital role in the structure stabilization. The first order hyperpolarizability value is calculated using B3LYP method with the extended 6–311++G(d,p) basis set and it is found as 4.5 times larger than that of urea.

Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer’s drug

In this paper, a complete theoretical investigation of hydroxylic indole-3-pyruvic acid (HIPyA) molecule was performed using the DFT quantum chemical, molecular docking and molecular dynamics calculations. The conformational analysis of HIPyA molecule was carried out using density functional theory quantum chemical calculations. The most stable structure of the studied molecule was predicted by means of DFT/B3LYP method with cc-pVTZ basis set. The simulated vibrational frequencies were assigned and proved to be in agreement with the available experimental FT-IR data. The effects of gas phase and solvents on UV-visible spectra of HIPyA molecule were simulated using TD-DFT/B3LYP method with cc-pVTZ basis set. The analysis of the density of states spectrum validates the frontier molecular orbitals results, which reveals the charge transfer interaction in HIPyA molecule. The molecular electrostatic potential surface confirms the electrophilic and nucleophilic reactive sites of the studied molecule. The natural bond orbital analysis evidences the bioactivity of the studied molecule. The obtained first order hyperpolarizability value is 33.596 times greater than urea, which confirms the nonlinear optical activity of HIPyA molecule. The molecular docking analysis reveals that the studied molecule under interest can act as a potent inhibitor against the amyloid β-protein (Aβ) enzyme, which causes the Alzheimer’s disease. The molecular dynamics analysis confirms the reliability of the docking results. Communicated by Ramaswamy H. Sarma

An efficient synthesis, characterization, DFT study and molecular docking of novel sulfonylcycloureas

Sulfonylcycloureas derivatives (3a-3e) are novel heterocyclic compounds synthesized by condensation reaction of several sulfonamides derived from aminoesters (1a-1e) with ethyl bis(2-chloroethyl)carbamate 2b. Series of these desired products are obtained from good to excellent yields within 3–4 h in all cases. All the synthesized compounds are characterized by 1H, 13C, NMR, and mass spectroscopy. Molecular docking are used to study the anticancer activity of the most active compounds. Molecular docking of the molecule 3 into the AKR1C1 crystal structure reveals the key interactions with the active site. The theoretical calculations for the compounds 3a-3e were performed using DFT/B3LYP/6-31 G (d,p) method. The optimized structural parameters, Frontier molecular orbitals (FMO's) and global reactivity descriptors were determined. The dipole moment (μ), polarizability (α) and first order hyperpolarizability (β) values of the title compound have been computed at the same level of theory on the finite field approach.

Experimental and quantum chemical studies on molecular structure, spectroscopic analysis, NLO analysis and HOMO-LUMO of substituted N-ferrocenylmethyl-N-phenylamides

This work aims to determine structural, crystal properties and molecular spectroscopy of three N-ferrocenylmethyl-N-phenylamide using DFT method. The computed bond lengths, bond angles and dihedral angles of the titled molecules were calculated and compared with the experimental geometrical parameters, the amount of positive and negative charges using Mulliken charge and the molecular electrostatic potential map (MESP) were also investigated. The theoretical vibrational frequencies were compared with the corresponding experimental data. 1H and 13C NMR spectra were obtained using gauge including atomic orbital (GIAO) method, the calculated and experimental chemical shifts were compared. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. A study on the electronic properties, HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach.

Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach

Nonlinear optically active thienyl chalcone, with molecular formula C16H15ClO4S has been synthesized by adopting claisen-schimdt condensation reaction method. FT-IR and NMR spectral study was used to identify the functional groups present in the newly synthesized compound and confirm the molecular structure. Based on the solubility study DMF is chosen as solvent to grow single crystals of the compound using slow evaporation (solution growth) technique. The single crystal XRD study reveals that the grown crystal belongs to the orthorhombic crystal system with Pbca space group and the associated cell parameters are, a = 16.6575 (6) Å, b = 8.1147 (3) Å, c = 23.6618 (9) Å, α = β = γ = 90°. The linear optical properties were studied using UV-–visible, Photoluminescence method. The energy band gap of the material was calculated using tauc's plots. The refractive index (1.47) of the crystal was determined using Brewster's angle method. Second harmonic generation (SHG) test was carried out using Kurtz and Perry powder technique and SHG efficiency of 1.82 times that of urea was estimated. The thermal stability of the compound was tested by thermo gravimetric and differential thermal analysis. Various inter contacts present within the crystal were visualized through 3-D molecular hirshfeld surface analysis and their percentage contribution towards the total hirshfeld surface area has been quantized using 2D finger print plot method. The theoretical investigation was carried out using DFT method and HOMO-LUMO energy band gap was determined. The different global chemical reactivity descriptors (GCRDs) parameters were calculated. The molecular electrostatic potential map of the molecule was analyzed and the sites of electrophilic and nucleophilic attacks were predicted. The molecular NLO properties such as static dipole moment, mean polarizability, anisotropy of polarizability and first order hyper polarizability values were theoretically determined.

Experimental and DFT investigations on L Proline Adipate NLO single crystals

Optically transparent L-Proline Adipate (LPA) single crystal has synthesis by slow evaporation solution growth technique (SEST) method at ambient condition. The crystallinity of LPA crystal was examined by powder XRD analysis, which crystallizes in the monoclinic system. The various functional groups were identified by FTIR spectra and it compares with a simulated spectrum of LPA by using DFT/B3LYP 6–311++G(d,p) set. The Photoluminence spectrum (PL) was used to determine the optical properties of LPA. The Vickers microhardness measurements reveal the crystal possesses soft category of mechanical strength. The determined HOMO-LUMO value shows the crystal is chemically active and charge transfer occurs within the molecule. The linear polarizability (α) and 1st order hyperpolarizability (β) values of LPA have been investigated.

Spectroscopic (FT-IR and FT-Raman), quantum computational (DFT) and molecular docking studies on 2(E)-(4-N,N-dimethylaminobenzylidene)-5-methylcyclohexanone

Density functional theory (DFT) has become a powerful tool in the investigation of the molecular structure and vibrational spectrum of the compound. Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of the title compound were recorded experimental and theoretical study has been done by quantum computational calculations of DFT using Gaussian software package. The structural, vibrational and electronic properties of the title compound were presented using the B3LYP method with 6-311++G(d,p) basis set. The geometry of the title compound was optimized. The experimental vibrational spectra were compared with the calculated spectra and each wave number was assigned on the basis of potential energy distribution (PED). Molecular electrostatic potential for the title compound was calculated to predict the reactive sites for electrophilic and nucleophilic attack. Energy band gap of 3.62 eV was calculated from HOMO-LUMO energies and the charge transfer within the molecules was confirmed. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been calculated and the title compound exhibits NLO property. The biological activity has been confirmed theoretically for the treatment of lung cancer.