title: FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid.
abstract: The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters were calculated by using B3LYP/6-31G(d,p) basis set. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. First order hyperpolarizability (β0) was calculated. The band gap energy was analyzed by UV-Visible recorded spectra and compared with theoretical band gap TD-DFT/B3LYP/6-31G(d,p) values. The intra-molecular hydrogen bonding interaction was identified between nitrogen and hydroxyl hydrogen (N⋯H-O).
authors.affiliation: Department of Physics, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India. saleem_h2001@yahoo.com
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.forename: S
authors.initials: S
authors.lastname: Subashchandrabose
authors.forename: Y
authors.initials: Y
authors.lastname: Erdogdu
authors.forename: V
authors.initials: V
authors.lastname: Thanikachalam
authors.forename: J
authors.initials: J
authors.lastname: Jayabharathi
mesh_terms: D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011422:Propionates / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011422:Propionates