| 有机配体Schiff碱4-(2-羟基苯基)-亚氨基-戊-2-酮的从头算研究 |
| Ab Initio Research of Organic Ligand Shiff Base4-[(2-Hydroxyphenyl)Imino]-2-Pentanone |
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| 摘要: 本文通过从头算HF/6-31G(d)方法,对Schiff碱4-(2-羟基苯基)-亚氨基-戊-2-酮进行了理论研究,提供了该化合物两种互变异构体的几何构型参数、电子结构、IR光谱性质、偶极矩数据,并借助热、动力学手段,分析了两种互变异构体的异构平衡过程。计算结果表明:(1)从几何构型、电子结构和相对能量的角度考虑,由于较强的分子内氢键作用和较大的共轭体系,亚胺烯醇式更力稳定。(2)从分子极性的角度考虑,烯胺酮式具有较大的偶极矩,其较强的分子间作用力有利于形成晶体,因而烯胺酮式以晶体的形式存在。(3)由烯胺酮 |
| 关键词: Schiff碱4-(2-羟基苯基)-亚氨基-戊-2-酮 从头算HF/6-31C(d) 互变异构 热力学和动力学 |
| 基金项目: 陕西省教委专项基金资助项目(No.99KJ100) |
| Abstract: Based on the experiments, using ab initio HF/6-31G(d) method, Schiff base 4[(2-hydroxyphenyl) imino]-2-pentanone was studied theoretically.The geometry, electron structure, IRspectroscopic property and dipole moment were calculated.The isomerization equilibrium was also analyzed with thermodynamics and kinetics.The result shows: (l) As for the geometry and electron, imine-enol mode is more stable than enamine-ketone mode because of stronger hydrogen bond and lager conjugate system.(2) As for the polarity of the molecular, enamine-ketone mode has stronger dipole moment, so it has stronger intermolecular force and can exist in crystal easily.(3) The isomerization equilibrium that enamine-ketone mode changed into imine-enol is supported by thermodynamics, but because of big activation energy, the isomerization equilibrium is a kinetic stable system.Analysis is given to the reason why the existence of polarity solvent can make the isomerization equilibrium process.The above results are all in accord with the experiments. |
| Keywords: Schiff base4-[(2-hydroxyphenyl)imino]-2-pentanone ab initio HF/6-31G(d) method isomerization equilibrium thermodynamics and Kinetics |
| 投稿时间：2000-08-24 修订日期：2000-11-24 |
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| 杨海峰,王惠,段锦霞,冉新权,史启祯,文振翼.有机配体Schiff碱4-(2-羟基苯基)-亚氨基-戊-2-酮的从头算研究[J].无机化学学报,2001,17(2):215-221. |
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