| 5-取代丙二酸亚异丙酯构象的量子化学研究 |
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| 引用本文： | 张宏礼,邹宪法.5-取代丙二酸亚异丙酯构象的量子化学研究[J].首都师范大学学报(自然科学版),1987(3). |
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| 作者姓名： | 张宏礼 邹宪法 |
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| 作者单位： | 北京师范学院化学系
(张宏礼)，北京师范学院化学系(邹宪法) |
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| 摘 要： | 5-取代丙二酸亚异丙酯衍生物构象目前还有争议,我们用半经验分子轨道的MNDO方法对其三种有代表意义的分子进行了量子化学计算,得出一些有意义的结果。确定5-(甲基)丙二酸亚异丙酯的稳定构象为椅式;5-(甲酰甲基)丙二酸亚异丙酯的稳定构象为船式;5-(肟基)丙二酸亚异丙酯的稳定构象为信封式,并对不同构象的成因作了探讨。
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| 关 键 词： | MNDO 5-取代丙二酸亚异丙酯构象 |
Quantum Chemical Study of Conformations of 5-substituted Isopropylidene Malonates |
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| Zhang Hongli Zou Xianfa.Quantum Chemical Study of Conformations of 5-substituted Isopropylidene Malonates[J].Journal of Capital Normal University(Natural Science Edition),1987(3). |
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| Authors: | Zhang Hongli Zou Xianfa |
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| Institution: | Department of Chemistry |
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| Abstract: | So far chcmists have had different opinions for Conformations of S-substituted isopropylidene Malonats. We use semiempirical SCF-MO MNDO method to calculate three typical molecules of them. The results show that 5-(CH3)-isopropylidene Malonate is chair conformation, 5-(-CH2CHO)-isopropylidene Malonate is boat conformation and 5-(=NOH)-isopropylidene Malonate is envelop conformation. Meanwhile, we discuss the cause of different conformations for them. |
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| Keywords: | MNDO 5-substituted isoprolidene Malonates conformations |
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