使用不同水平计算方法对二乙基-(Z)-2-(5,7-二苯基-1,3,4-恶二唑并[3,4-b]哒嗪-2-基)-2-丁烯二酸酯进行的实验和理论研究
Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods.
作者信息
Asadi Z, Asnaashariisfahani M B, Vessally E, Esrafili M D
机构信息
Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran.
Laboratory of Theoretical Chemistry, Department of Chemistry, Payame Noor University, Tehran, Iran.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Apr 5;140:585-99. doi: 10.1016/j.saa.2014.11.105. Epub 2014 Dec 30.
In this research work, diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate, 7, was synthesized and characterized by FT-IR, 1H NMR, 13C NMR spectroscopy, elemental analyses and mass spectra. The reliabilities of various ab initio methods including HF and B3LYP were evaluated. The bond lengths, bond angles, dihedral angles, charge density on atoms at 7 were calculated. The ab initio calculations indicated that the B3LYP method with a 6-311++G(d,p) basis set can give accurate results. The 13C NMR and 1H NMR chemical shifts of 7 calculated and compared with the related experimental data. The HOMO, LUMO, molecular electrostatic potential (MEP) of 7 were investigated. The thermodynamic parameters and physico-chemical properties were calculated.
在本研究工作中，合成了二乙基-(Z)-2-(5,7-二苯基-1,3,4-恶二唑并[3,4-b]吡啶-2-基)-2-丁烯二酸酯（7），并通过傅里叶变换红外光谱（FT-IR）、核磁共振氢谱（1H NMR）、核磁共振碳谱（13C NMR）、元素分析和质谱对其进行了表征。评估了包括HF和B3LYP在内的各种从头算方法的可靠性。计算了7中原子的键长、键角、二面角和电荷密度。从头算计算表明，采用6-311++G(d,p)基组的B3LYP方法能给出准确结果。计算了7的13C NMR和1H NMR化学位移，并与相关实验数据进行了比较。研究了7的最高占据分子轨道（HOMO）、最低未占据分子轨道（LUMO）和分子静电势（MEP）。计算了热力学参数和物理化学性质。
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