Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine

被引：45

作者：

Tanak, Hasan ^{[1
]}

Agar, Aysen Alaman ^{[2
]}

Buyukgungor, Orhan ^{[3
]}

机构：

[1] Amasya Univ, Fac Arts & Sci, Dept Phys, TR-05100 Amasya, Turkey

[2] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Chem, TR-55139 Kurupelit, Samsun, Turkey

[3] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2013年 / 1048卷

关键词：

Schiff base; Density functional theory; Electronic absorption spectra; Non-linear optics; MEP; DENSITY-FUNCTIONAL THEORY; NONLINEAR-OPTICAL PROPERTIES; AB-INITIO CALCULATIONS; SCHIFF-BASE COMPLEXES; VIBRATIONAL FREQUENCIES; FT-RAMAN; EQUILIBRIUM GEOMETRIES; ANTIMICROBIAL ACTIVITY; ELECTRONIC-PROPERTIES; EXCITATION-ENERGIES;

D O I：

10.1016/j.molstruc.2013.05.014

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 Schiff base compound (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT can well reproduce the structure of the title compound. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement is determined with the experimental ones. The nonlinear optical properties are also addressed theoretically. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：41 / 50

页数：10

共 105 条

[51] (Z)-2-Methoxy-N-[(5-nitrothiophen-2-yl)methylidene]aniline [J].