AM1 study of conformations of oxocane and 1,3-dioxocane

被引：1

作者：

Yavari, I ^{[1
]}

Tahmassebi, D ^{[1
]}

NoriShargh, D ^{[1
]}

Heydari, M ^{[1
]}

机构：

[1] ISLAMIC AZAD UNIV, DEPT CHEM, SCI & RES BRANCH, TEHRAN, IRAN

来源：

MONATSHEFTE FUR CHEMIE | 1996年 / 127卷 / 10期

关键词：

oxocane; 1,3-dioxocane; conformational analysis; stereochemistry; AM1; calculations;

D O I：

10.1007/BF00807573

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

AM1 semi-empirical SCF MO calculations are reported for important conformations of oxocane (1) and 1,3-dioxocane (2). The boat-chair conformation of 1 (BC-1) is found to be the most stable form, whereas the crown family conformation is calculated to be 3.7 kJ . mol(-1) less stable. The boat-boat form of 1 is 15.9 kJ . mol(-1) less stable than BC-1. The boat-chair conformation of 2 (BC-1,3) is calculated to be the most stable form of 1,3-Dioxocane. The crown-family conformation and the boat-boat geometry of this compound are 4.2 and 8.3 kJ mol(-1) less stable than BC-1,3.

引用

页码：1021 / 1025

页数：5

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