AM1 STUDY OF CONFORMATIONS OF OXOCANE AND 1,3-DIOXOCANE
作者： I. Yavari , D. Tahmassebi , D. Nori-Shargh , M. Heydari
DOI: 10.1007/BF00807573
关键词:
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 of1 (BC-1) is found to be the most stable form, whereas crown family calculated 3.7 kJ·mol−1 less stable. boat-boat form 15.9 thanBC-1. of2 (BC-1,3) 1,3-Dioxocane. crown-family geometry this compound 4.2 8.3 kJ mol−1 thanBC-1,3.
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