Title of article :
Vibrational and conformational analysis on-N1-N2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine
Author/Authors :
Subashchandrabose، نويسنده , , S. and Meganathan، نويسنده , , C. and Erdo?du، نويسنده , , Y. and Saleem، نويسنده , , H. and Jajkumar، نويسنده , , C. and Latha، نويسنده , , P.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Pages :
8
From page :
37
To page :
44
Abstract :
The molecule N1-N2-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.
Keywords :
FT-IR , NBO , Hyperpolarizability , HOMO–LUMO , FT-Raman , TED
Journal title :
Journal of Molecular Structure
Serial Year :
2013
Journal title :
Journal of Molecular Structure
Record number :
1973898
Link To Document :
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