Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol
Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol
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DOI：
10.1016/j.molstruc.2016.04.053
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发表时间：
2016-09-05
影响因子：
3.8
通讯作者：
Ashenagar, Samaneh
中科院分区：
文献类型：
--
作者：
Amiri, Somayeh Soleimani;Makarem, Somayeh;Ashenagar, Samaneh
在从头算和密度泛函理论水平上对4-甲基-5-（（5-苯基-1，3，4-恶二唑-2-基）硫基）苯-1，2-二醇（MPOTB）的结构、电子和光谱性质进行了研究.对标题化合物的几何参数、红外光谱、化学位移（~（13）C NMR、~（11）H NMR）和电子性质进行了详细的研究。MPOTB的C ~（13）和H ~（1）化学位移的理论值与实验值的相关系数分别为1.02-1.03和0.98-1.00。分子静电势、NBO原子电荷、HOMO和LUMO能量等电子性质均达到上述水平。MPOTB相当高的硬度使其成为稳定的分子。结果，计算结果与观测值进行了比较，一般发现是在良好的协议。(C)© 2016 Elsevier B. V.版权所有。
The structural, electronic, and spectroscopic properties of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl) thio)benzene-1,2-diol (MPOTB) have been carried out at ab initio and DFT levels. A detailed study of geometrical parameters, Infrared spectrum, chemical shifts (C-13 NMR, H-1 NMR), and electronic properties of the title compound is presented. The correlation between the theoretical and the experimental C-13, and H-1 chemical shifts of MPOTB were about 1.02-1.03 and 0.98-1.00, respectively. The electronic properties, such as molecular electrostatic potential, NBO atomic charges, HOMO and LUMO energies were performed at above levels. Rather high hardness of MPOTB introduces it as a stable molecule. As a result, the calculated findings were compared with the observed values and generally found to be in good agreement. (C) 2016 Elsevier B.V. All rights reserved.