An experimental and computational investigation of the structure and vibrations of dimethylethylenediamine, a model for poly(ethylenimine)
An experimental and computational investigation of the structure and vibrations of dimethylethylenediamine, a model for poly(ethylenimine)
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二甲基乙二胺（聚氮丙啶模型）的结构和振动的实验和计算研究
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
R. Wheeler
中科院分区：
文献类型：
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作者：
Scott E. Boesch;Shawna S. York;R. Frech;R. Wheeler
混合了哈特里？采用Fock/密度泛函计算、拉曼和红外光谱对N，N '-二甲基乙二胺（DMEDA）进行了振动分析，并对实验光谱数据进行了谱带归属.计算了DMEDA的几种低能构象的结构和振动频率。最低能量的结构被认为是TGT与一个单一的分子内氢键。研究了分子内氢键对分子结构和振动频率的影响。液态DMEDA主要是两种构象的混合物：含一个分子内氢键的TGT和不含分子内氢键的TGT
A combination of hybrid Hartree?Fock/density functional calculations and Raman and IR spectroscopy has been used to perform a vibrational analysis of N,N'-dimethylethylenediamine (DMEDA) and provide band assignments for the experimental spectroscopic data. The structures and vibrational frequencies of several low energy conformations of DMEDA were calculated. The lowest energy structure was found to be TGT with a single intramolecular hydrogen bond. The effect of intramolecular hydrogen bonding on the structures and vibrational frequencies was investigated. Liquid DMEDA is found to be predominantly a mixture of two conformations: TGT with one intramolecular hydrogen bond and TGT with no intramolecular hydrogen bonds