N-苯基-N'-(2-噻吩基亚甲基)肼的理论研究
A theoretical study on N-phenyl-N'-(2-thienylmethylene)hydrazine.
作者信息
Yakuphanoglu F, Atalay Y, Sekerci M
机构信息
Firat University, Faculty of Arts and Sciences, Department of Physics, Elazig, Turkey.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Feb;66(2):438-41. doi: 10.1016/j.saa.2006.03.019. Epub 2006 Jul 21.
The molecular geometry and vibrational frequencies of N-phenyl-N'-(2-thienylmethylene)hydrazine (C11H10N2S) have been calculated using Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and angles obtained using HF and DFT (B3LYP) are in agreement with the experimental data. B3LYP method seems to be appropriate than HF method for the calculation of vibrational frequencies and geometrical parameters of the (C11H10N2S) compound.
采用哈特里-福克方法和密度泛函方法（B3LYP），在6-31G(d)基组下计算了N-苯基-N'-(2-噻吩基亚甲基)肼（C11H10N2S）的分子几何结构和振动频率。使用HF和DFT（B3LYP）得到的优化几何键长和键角与实验数据一致。对于计算（C11H10N2S）化合物的振动频率和几何参数，B3LYP方法似乎比HF方法更合适。
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