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（E）-1-[5-(3,4-二甲基苯偶氮基)-2-羟基苯基]乙酮的实验和量子化学计算研究。

Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone.

机构信息

Department of Physics, Ondokuz Mayıs University, Samsun 55139, Turkey.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jul;93:208-13. doi: 10.1016/j.saa.2012.02.092. Epub 2012 Mar 15.

DOI:10.1016/j.saa.2012.02.092
PMID:22481177
Abstract

In this work, the azo dye, (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone, has been synthesized and characterized by IR, and X-ray single-crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under the framework of the density functional theory (B3LYP) with 6-31G (d, p). To designate lowest energy molecular conformation of the title molecule, the selected torsion angle was varied every 10° and the molecular energy profile was calculated from -180° to +180°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, and thermodynamic properties were described from the computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound.

摘要

在这项工作中，合成并通过红外光谱（IR）和 X 射线单晶结构测定对偶氮染料（E）-1-[5-(3,4-二甲基苯基亚氨基)-2-羟基苯基]乙酮进行了表征。在理论计算中，在密度泛函理论（B3LYP）框架下使用 6-31G（d，p）对气相中分离分子的稳定结构几何形状进行了研究。为了确定标题分子的最低能量分子构象，选择了扭转角，每隔 10°变化一次，并从-180°到+180°计算了分子能量曲线。此外，还从计算过程中描述了分子静电势（MEP）、前沿分子轨道（FMO）分析和热力学性质。除了这些计算之外，我们还研究了溶剂对标题化合物的非线性光学性质（NLO）的影响。

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