| 乙酰丙酮分子的MNDO量子化学计算 |
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| 引用本文： | 吴伟雄,李邨,姚元根,游效曾.乙酰丙酮分子的MNDO量子化学计算[J].南京大学学报(自然科学版),1987(2). |
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| 作者姓名： | 吴伟雄 李邨 姚元根 游效曾 |
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| 作者单位： | 上海同济大学结构理论研究所，南京大学配位化学研究所，南京大学配位化学研究所，南京大学配位化学研究所 |
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| 摘 要： | 应用较为精确的半经验近似MNDO方法对乙酰丙酮分子结构造行了计算。对一些结构参数进行的能量计算表明,该分子形成非线性非对你的分子内氢健。甲基的旋转势垒很低。这种方法对于该分子的电离能、生成热、偶极矩、电荷分布和光谱等性质也得到了合理的结果。
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| 关 键 词： | MNDO计算 氢键 乙酰丙酮 |
A MNDO CALCULATION FOR THE ACETYLACETONE |
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| Wu Weixiong Yao Ynangen Li Cun You Xiaozeng.A MNDO CALCULATION FOR THE ACETYLACETONE[J].Journal of Nanjing University: Nat Sci Ed,1987(2). |
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| Authors: | Wu Weixiong Yao Ynangen Li Cun You Xiaozeng |
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| Institution: | Coordination chemistry Institute |
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| Abstract: | The structure of the onol form of acelylacetone (AcAc) has been calculated using the MNDO molecular orbital theory. The well-defined single, potential energy minimum appeared with respect to some structural parameters. The intral hydrogen bond for AcAc is found to be a liheal asymmetricstructure. The rotational barrier of CH_3 gronp is closed to 0.4 kcal/mol. Reasonable results for ionization potential, heat formation, dipole momenk, atomic electron densities and spectrum properties were obtained for this molecule, |
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| Keywords: | MNDO calculation Hydrogen bond Acetylacetone |
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