FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid

Saleem H., Subashchandrabose S., ERDOĞDU Y., Thanikachalam V., Jayabharathi J.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.101, ss.91-99, 2013 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 101
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.saa.2012.09.023
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.91-99
  • Anahtar Kelimeler: FT-IR, FT-Raman, TED, NBO, (E)-2HBA3IPA), VIBRATIONAL-SPECTRA, HETEROATOM DERIVATIVES, SCALING FACTORS, HARTREE-FOCK, DFT, BENZOXAZOLE, BENZOFURAN, TRANSITION, PREDICTION, INDENE
  • Gazi Üniversitesi Adresli: Hayır

Özet

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 (beta(o)) 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 center dot center dot center dot H-O). (C) 2012 Elsevier B.V. All rights reserved.