Soltani Alireza, Ghari Fereshteh, Khalaji Aliakbar Dehno, Lemeski E Tazikeh, Fejfarova Karla, Dusek Michal, Shikhi Masoomeh
Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran.
Department of Chemistry, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 15;139:271-8. doi: 10.1016/j.saa.2014.10.099. Epub 2014 Nov 15.
The crystal structures of two Schiff base compounds, 2,6-dichlorobenzylidene-2,4-dichloroaniline (1) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2) have been determined from single-crystal X-ray diffraction and characterized by FT-IR and (1)H NMR spectroscopy. The electronic structures of compounds 1 and 2 in the gas phase were computed by the density functional theory (DFT) method. The obtained theoretical results were supported by the crystallographic data. In addition, theoretical configurations of the title compounds were relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), molecular electrostatic potential (MEP), NMR spectra and harmonic vibrational frequencies.
通过单晶X射线衍射测定了两种席夫碱化合物2,6-二氯亚苄基-2,4-二氯苯胺（1）和2,4-二氯亚苄基-2,4-二氯苯胺（2）的晶体结构，并通过傅里叶变换红外光谱和核磁共振氢谱对其进行了表征。采用密度泛函理论（DFT）方法计算了化合物1和2在气相中的电子结构。所得理论结果得到了晶体学数据的支持。此外，通过对最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）能隙、总态密度（DOS）、分子静电势（MEP）、核磁共振谱和谐波振动频率的综合分析，对标题化合物的理论构型进行了优化和研究。
