Journal of Computational Chemistry & Molecular Modeling

ISSN: 2473-6260

Impact Factor: 0.562


Investigation on Spectral Properties of 3-Chloro-3'-Methoxystilbene for Anticancer Drugs Application: Using Density Functional Theory


I. Ragavan, A. Prakasam, T.Saravana Kumaran.


The ground state optimized structure and spectroscopic analysis of 3-chloro-3'-methoxystilbene (3C3'MS) were studied experimentally by FT-IR techniques and computationally by the first principle density functional theory (DFT) and Hartree-Fock (HF) method with 6-311++G (d, p) level of theory. The computational vibrational frequencies have been assigned and they agreed satisfactorily with experimental FT-IR and FT-Raman spectra. The computed maximum wavelength of absorption of 3C3'MS are calculated in different solvents (Acetonitrile, Methanol and Ethanol) by TD-DFT method. The isotropic chemical shifts theoretical and experimental by 13C and 1H NMR spectral (Nuclear Magnetic Resonance) analyses also show good agreement. The NBO atomic charges analysis in conjunction with spectral data recognized the occurrence of intra-molecular interactions such as hyperconjugative, mesomeric and steric effects in 3C3'MS. Electronic distribution and Frontier molecular orbital energy values of 3C3'MS are discussed in terms of intra-molecular interactions. Computed values of Mulliken charges, Quantum Chemical descriptors and thermodynamic properties of 3C3'MS along with molecular electrostatic potential (MEP) are reported. We hope that these results will be helpful for theoretical and experiments to synthesize new molecules for optoelectronic and biochemistry applications.

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