THEORETICAL CONFORMATIONAL-ANALYSIS OF 7-MEMBERED RINGS .5. MM2 AND MM3 STUDY OF OXEPANE
THEORETICAL CONFORMATIONAL-ANALYSIS OF 7-MEMBERED RINGS .5. MM2 AND MM3 STUDY OF OXEPANE
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DOI：
10.1016/0022-2860(93)07978-6
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发表时间：
1994-07-07
影响因子：
3.8
通讯作者：
GOMEZ, JA
中科院分区：
文献类型：
--
作者：
ESPINOSA, A;GALLO, MA;GOMEZ, JA
在MM 2和MM 3力场下对氧杂环庚烷进行了构象分析。椅/扭椅和船/扭船构象已经研究了它们之间的过渡。该化合物显示出对扭椅构象的偏好，这可以根据氢之间的非键相互作用来解释。提出了一些规则，用于预测不同的扭椅形式的稳定性。
The conformational analysis of oxepane has been carried out within the MM2 and MM3 force fields. The chair/twist-chair and boat/twist-boat conformations have been studied together with the transitions between them. This compound shows a preference for the twist-chair conformation which can be explained on the basis of non-bonding interactions between hydrogens. A number of rules are presented for the prediction of the stability of the different twist-chair forms.