Vibrational and conformational analysis on-N-1-N-2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine


Subashchandrabose S., Meganathan C., ERDOĞDU Y. , Saleem H., Jajkumar C., Latha P.

JOURNAL OF MOLECULAR STRUCTURE, vol.1042, pp.37-44, 2013 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1042
  • Publication Date: 2013
  • Doi Number: 10.1016/j.molstruc.2013.03.034
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.37-44
  • Keywords: FT-IR, FT-Raman, TED, NBO, Hyperpolarizability, HOMO-LUMO, NORMAL-COORDINATE ANALYSIS, DENSITY-FUNCTIONAL THEORY, HARTREE-FOCK, AB-INITIO, FT-IR, MOLECULAR-STRUCTURE, BIOLOGICAL-ACTIVITY, CRYSTAL-STRUCTURE, SCALING FACTORS, RAMAN-SPECTRA

Abstract

The molecule N-1-N-2-bis((pyridine-4-yl)methylene)benzene-1,2-diamine (NBPMB) was synthesized and characterized by FT-IR, FT-Raman and UV-Vis., spectra. To identify the stable structure of the molecule meticulous conformational analysis was performed. The observed (FT-IR and FT-Raman) spectral frequencies were compared with harmonic wavenumbers. The vibrational assignments were performed on the basis of the total energy distribution (TED). The optimized geometrical parameters are calculated and compared with experimental results. The non-linear optical behavior NBPMB molecule is analyzed using hyperpolarizability calculation. The charge transfer within the molecule and biological activity of NBPMB were calculated. (C) 2013 Elsevier B.V. All rights reserved.