期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 135, 期 -, 页码 321-334出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.06.157
关键词
FT-IR; FT-Raman; HF/DFT studies; NBO; HOMO-LUMO; 1-Amino-4-methylpiperazine
类别
Experimental FTIR and FT-Raman spectroscopic analysis of 1-Amino-4-methylpiperazine (1A4MP) have been performed. A detailed quantum chemical calculations have been carried out using ab initio HF and density functional theory calculations (B3LYP) with 6-311+G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by natural bond orbital (NBO) analysis. Electron density distribution and frontier molecular orbitals (FMOs) have been constructed at B3LYP/6-311+G(d,p) level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecule have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach. The dipole moment (mu), polarizability (alpha), anisotropy polarizability (triangle&) and hyperpolarizability (ss) of the molecule have been reported. (C) 2014 Elsevier B.V. All rights reserved.
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