FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl} – l-Alanine – Glycine ethyl ester

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 145; pp. 523 - 530
• Main Authors: Xavier, T.S., Kenny, Peter T.M., Manimaran, D., Joe, I. Hubert
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.06.2015
• Subjects: Computer Simulation; Density functional theory; Dipeptides - chemistry; Docking; Ferrous Compounds - chemistry; FT-Raman; FTIR; Glycine - analogs & derivatives; Glycine - chemistry; Hydrogen Bonding; Intramolecular charge transfer; Models, Molecular; Molecular Conformation; Molecular Docking Simulation; Natural bond orbital analysis; Quantum Theory; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Thermodynamics; Vibration; Density functional theory; Docking; Natural bond orbital analysis; FT-Raman; FTIR; Intramolecular charge transfer
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2015.02.087

FT-Raman and FT-IR spectra of anticancer active compound N-{(meta-ferrocenyl) Benzoyl} – l-alanine – glycine ethyl ester has been recorded and analyzed. Density functional theory method has been used to predict the optimized geometry and vibrational wavenumbers of the title compound. Vibrational assignment of the molecule is done by using potential energy distribution analysis. Natural bond orbital analysis, Mulliken charge analysis and HOMO–LUMO energy have been used to elucidate the reasons for intra molecular charge transfer. Docking studies are conducted to predict its anticancer activity. [Display omitted] •Vibrational analysis reveals the intermolecular hydrogen bonding of the molecule.•PED analysis useful to predict the vibrational modes unambiguously.•NBO analysis confirms charge transfer interaction of the molecule.•Experimental wavenumbers are good agreement with the calculated values.•Molecular docking results confirms the anticancer activity of the molecule. FT-Raman and FT-IR spectra of N-{(meta-ferrocenyl) Benzoyl} – l-alanine – glycine ethyl ester were recorded in solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering intensities were calculated by using density functional method(B3LYP) with 6-31G(d, p) basis set. Vibrational assignment of the molecule was done by using potential energy distribution analysis. Natural bond orbital analysis, Mulliken charge analysis and HOMO–LUMO energy were used to elucidate the reasons for intra molecular charge transfer. Docking studies were conducted to predict its anticancer activity.