METHYLENE GROUP DEFORMATIONAL COORDINATES IN 4-MEMBERED RINGS

被引:3
|
作者
GALACHE, MP
MORA, F
RUIZ, E
ESTEBAN, AL
机构
[1] Departamento de Química-Física, Facultad de Ciencias, Universidad de Alicante, 03080 Alicante
关键词
D O I
10.1016/0022-2860(92)80129-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The dependence of methylene group deformational coordinates upon the puckering amplitude q has been analyzed for a set of ab initio geometries of the four-membered ring (CH2)3X. For small values of the puckering amplitude, the rocking and twisting deformational coordinates are proportional to q, whereas for q > 0.3 angstrom, the inclusion of a cubic term in q is necessary in order to describe the dependence of those deformational coordinates with the puckering amplitude. The wagging deformational coordinate shows a linear correlation with the square of q, although the effect is so weak that, for small variations in q, the wagging coordinate can be considered constant.
引用
收藏
页码:227 / 235
页数:9
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