| 4-溴苯基氮酸甲酯顺反异构体稳定性的理论研究 |
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| 引用本文： | 祝黔江,陶朱.4-溴苯基氮酸甲酯顺反异构体稳定性的理论研究[J].贵州大学学报(自然科学版),2003,20(1):52-54. |
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| 作者姓名： | 祝黔江 陶朱 |
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| 作者单位： | 贵州大学应用化学研究所,贵州,贵阳,550025 |
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| 基金项目： | 贵州省省长基金资助项目。 |
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| 摘 要： | 对4—溴苯基氮酸甲酯的顺反异构体(a—b)进行了HF／6—31G水平上的优化计算，并考虑电子相关效应(RM四／6—31G”)对其能量进行了校正。HF／6—31G^**及RMP2／6—31G^**上的计算结果表明反式结构a为化合物的最稳定结构形式，与实验观察到的结果一致。同时对其顺、反异构体的稳定性给出了较合理的解释。
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| 关 键 词： | 4—溴苯基氮酸甲酯 顺式异构体 反式异构体 稳定性 从头算方法 |
| 文章编号： | 1000-5269(2003)01-0052-03 |
| 修稿时间： | 2002年1月15日 |
Theoretical Studies on the Stability of cis-trans Isomerism of 4-bromophenylnitromethane |
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| ZHU Qian-jiang,TAO Zhu.Theoretical Studies on the Stability of cis-trans Isomerism of 4-bromophenylnitromethane[J].Journal of Guizhou University(Natural Science),2003,20(1):52-54. |
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| Authors: | ZHU Qian-jiang TAO Zhu |
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| Abstract: | AM1 and Ab initio calculations have been performed for the cis-trans isomerismtautomers(a-b) of 4-nitrophenylnitromethane and 4-bromophenylnitromethane by using 6-31G ** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP2/6-31G ** single-point energy calculations. The results obtained from AM1,HF/6-31G ** and MP2/6-31G** calculations show that 1a and 2a are the most stable forms for compound 1 and 2 respectively, which are in good agreement with the experimental results. The influence factors of the relative stability of the cis-trans isomerismtautomers are discussed. |
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| Keywords: | nitronic ester cis-trans isomerism Ab initio calculation |
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