MOLECULAR MODELING OF INTRAMOLECULAR HYDROGEN-BONDING IN SIMPLE OLIGOAMIDES .2. GB/SA CH2CL2

被引：13

作者：

SMITH, DA

VIJAYAKUMAR, S

机构：

[1] Department of Chemistry, The University of Toledo, Toledo

来源：

TETRAHEDRON LETTERS | 1991年 / 32卷 / 30期

关键词：

D O I：

10.1016/S0040-4039(00)79789-9

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The generalized Born solvent accessible surface area (GB/SA) method developed by Still was used to calculate the minimum energy conformations of amides 1-4 in CH2Cl2 for comparison to in vacuo studies. The results indicate that, for the systems under investigation, there is little difference in geometry. Relative energies change slightly but in some cases enough to change the relative ordering of conformers. The minimum energy conformation of 1 is the same as in vacuo and shows maximal intramolecular hydrogen bonding.

引用

页码：3617 / 3620

页数：4

共 7 条

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