Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S-warfarin

被引：4

作者：

Dadsetani, Mehrdad ^{[1
]}

Abdolmaleki, Ahmad ^{[1
]}

Zabardasti, Abedin ^{[2
]}

机构：

[1] Lorestan Univ, Dept Phys, Khorramabad, Iran

[2] Lorestan Univ, Dept Chem, Khorramabad, Iran

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2016年 / 168卷

关键词：

S-warfarin; Nonlinear optic (NLO); Optical activity; Hydrogen bond; Molecular electrostatic potential surface; MOLECULAR-STRUCTURE; EXCITED-STATES; COUMARINS; ENERGIES; HYPERPOLARIZABILITIES; SPECTROSCOPY; FLUORESCENCE; PHOTOPHYSICS; ABSORPTION; CELLS;

D O I：

10.1016/j.saa.2016.06.004

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The molecular interaction between S-warfarin (SW) and a single water molecule was investigated using the B3LYP method at 6-311 ++G(d,p) basis set. The vibrational spectra of the optimized complexes have been investigated for stabilization checking. Quantum theories of atoms in molecules, natural bond orbitals, molecular electrostatic potentials and energy decomposition analysis methods have been applied to analyze the intermolecular interactions. The intermolecular charge transfer in the most stable complex is in the opposite direction from those in the other complexes. The optical spectra and the hyperpolarizabilities of SW-water hydrogen bond complexes have been computed. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：180 / 189

页数：10

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