Molecular structure and vibrational analysis on (E)-1-(3-methyl-2,6-diphenyl piperidin-4-ylidene) semicarbazide

被引：31
|
作者：
Dhandapani, A. [1 ]
Manivarman, S. [1 ]
Subashchandrabose, S. [2 ]
Saleem, H. [3 ]
机构：
[1] Govt Arts Coll, PG & Res Dept Chem, Chidambaram 608102, Tamil Nadu, India
[2] MAR Coll Engn & Technol, Dept Phys, Tiruchirappalli 621316, Tamil Nadu, India
[3] Annamalai Univ, Dept Phys, Annamalainagar 608002, Tamil Nadu, India
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1058卷
关键词：
FT-IR; FT-Raman; TED; NBO; HOMO-LUMO; EMDPS; DENSITY-FUNCTIONAL THEORY; INITIO HARTREE-FOCK; AB-INITIO; SCALING FACTORS; SPECTRA; RAMAN; ANTIBACTERIAL; ANTIFUNGAL; TRANSITION; PREDICTION;
D O I：
10.1016/j.molstruc.2013.09.052
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The (E)-1-(3-methyl-2,6-diphenylpiperidin-4-ylidene)semicarbazide (EMDPS) was synthesized and characterized by FT-IR, FT-Raman and on the basis of DFT calculation. To identify the stable structure the conformational analysis was performed using B3LYP/6-311++G(d,p) level of calculation. For the stable conformer the bond parameters were calculated by the same basis set. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. The hyperconjugative interaction energy (E-(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The first order hyperpolarizability (beta(0)) was calculated. The energy gap of the molecule was found using HOMO and LUMO calculation. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. (C) 2013 Elsevier B.V. All rights reserved.
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页码：41 / 50
页数：10
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