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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Vibrational spectra and analysis of acetohydrazide CH3-CO-NH-NH2
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Vibrational spectra and analysis of acetohydrazide CH3-CO-NH-NH2

机译：乙酰肼CH3-CO-NH-NH2的振动光谱及分析

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The structural stability of acetohydrazide CH3--CO-NH-NH2 was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. The C-N rotational barrier in the molecule was calculated to be about 26 kcal/mol that suggested the planar sp(2) nature of the nitrogen atom of the central NH moiety. The N atom of the terminal NH2 group was predicted to highly prefer the pyramidal sp(3) structure with an inversion barrier of about 7-8 kcal/mol. The molecule was predicted to have a trans-syn (N-H bond is trans with respect to C=O bond and NH2 moiety is syn to C-N bond) conformation as the lowest energy structure. The vibrational frequencies were computed at B3LYP level of theory and normal coordinate calculations were carried out for the trans-syn acetchydrazide. Complete vibrational assignments were made on the basis of normal coordinate analyses and experimental infrared and Raman data. (c) 2006 Elsevier B.V. All rights reserved.
机译：乙酰肼CH3--CO-NH-NH2的结构稳定性通过DFT-B3LYP和从头算MP2的方法（6-311 + G **）进行了研究。计算分子中的C-N旋转势垒约为26 kcal / mol，这表明中心NH部分的氮原子具有平面sp（2）性质。据预测，末端NH2基团的N原子非常喜欢具有约7-8 kcal / mol的反向势垒的金字塔sp（3）结构。预测该分子具有最低能量结构的反式-顺式（N-H键相对于C = O键为反式，而NH2部分与C-N键相同）构象。在理论的B3LYP水平上计算振动频率，并对反式-顺式乙酰肼进行法向坐标计算。在法向坐标分析以及实验性红外和拉曼数据的基础上进行了完整的振动分配。 （c）2006 Elsevier B.V.保留所有权利。

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