title: Synthesis and spectroscopical study of rhodanine derivative using DFT approaches.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of (E)-5-benzylidene-2-thioxothiazolidine-4-one (E5BTTO) have been investigated experimentally and theoretically based on Density Functional Theory (DFT) approach. The FT-Raman and FT-IR spectra of E5BTTO were recorded in solid phase. Theoretical calculations were performed at the DFT level using the Gaussian 03 program. The experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumber by their Total Energy Distribution (TED). The results of the calculation were applied to simulate infrared and raman spectra of the title compound which showed good agreement with the observed spectra. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Stability arising from hyperconjugative interactions leading to its NLO activity and charge delocalization were analyzed using Natural Bond Orbital (NBO) analysis.
authors.affiliation: Post Graduate and Research Department of Chemistry, Government Arts College, C-Mutlur, Chidambaram 608102, Tamil Nadu, India.
authors.forename: R
authors.initials: R
authors.lastname: Anbarasan
authors.affiliation: Post Graduate and Research Department of Chemistry, Government Arts College, C-Mutlur, Chidambaram 608102, Tamil Nadu, India.
authors.forename: A
authors.initials: A
authors.lastname: Dhandapani
authors.affiliation: Post Graduate and Research Department of Chemistry, Government Arts College, C-Mutlur, Chidambaram 608102, Tamil Nadu, India. Electronic address: drsmgac@gmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Manivarman
authors.affiliation: PRIST University, Vallam, Thanjavur 613403, Tamil Nadu, India. Electronic address: sscbphysics@gmail.com.
authors.forename: S
authors.initials: S
authors.lastname: Subashchandrabose
authors.affiliation: Department of Physics, Annamalai University, Annamalai Nagar, 608002, Tamil Nadu, India.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
mesh_terms: D008956:Models, Chemical; D008958:Models, Molecular; D012235:Rhodamines / Q000138:chemical synthesis* / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D012235:Rhodamines
keywords: HOMO–LUMO; NBO; NLO; Rhodanine; TED