1-(3,4-二甲基苯基)-3-苯基-5-(4-甲氧基苯基)-2-吡唑啉的晶体结构和量子化学计算。
Crystallographic structure and quantum chemical computations of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline.
机构信息
Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Dec;116:599-609. doi: 10.1016/j.saa.2013.07.115. Epub 2013 Aug 8.
In this study the experimental crystallographic structure and the calculated optimized geometric parameters, vibrational wavenumbers, (1)H NMR and (13)C NMR chemical shift values, electronic absorption maximum wavelength values, HOMO-LUMO analysis, and molecular electrostatic potential (MEP) of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline (in abbreviated 1h), molecule, (C24H24N2O), by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set in the ground state have been reported for the first time. Furthermore the IR and Raman spectra of title molecule were simulated by using calculated vibrational results. Geometric parameters (bond lengths and bond angles) vibrational wavenumbers and (13)C &(1)H NMR chemical shift values for the mentioned compound calculated at B3LYP/6-311++G(d,p) level are in good agreement with the experimental data.
在这项研究中，首次报道了 1-(3,4-二甲基苯基)-3-苯基-5-(4-甲氧基苯基)-2-吡唑啉（简称 1h）分子的实验晶体结构和计算优化的几何参数、振动波数、（1）H NMR 和（13）C NMR 化学位移值、电子吸收最大波长值、HOMO-LUMO 分析和分子静电势（MEP），使用密度泛函理论（DFT/B3LYP）方法和 6-311++G(d,p)基组在基态下进行。此外，还通过计算得到的振动结果模拟了标题分子的红外和拉曼光谱。在 B3LYP/6-311++G(d,p)水平下计算得到的该化合物的几何参数（键长和键角）、振动波数和（13）C 和（1）H NMR 化学位移值与实验数据吻合良好。
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