分子力学によるビシクロ[3.3.1]ノナン類の立体配座解析

概要

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The ability of molecular mechanics (empirical force field calculations) to estimate structures and enthal- pies of large organic molecules reliably is proved through extensive calculations on bicyclo [3.3.l]nonanesusing Allinger's widely available MM2 program^1). The calculations show that four stereoisomers of 3- hydroxy-7-methylbicyclo [3.3.l]nonane exist respectively in different conformations. and it was verified byMM2 calculations that the conformation of 3- endo. 7-endo-bis-2- (2-hydroxypropyl)bicyclo[3.3.1]nonanewas not the double boat form but the double twist-boat one.
福島工業高等専門学校の論文