ISSN:
0894-3230
Keywords:
Organic Chemistry
;
Physical Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
Analysis of the sum of two-centre terms obtained from semi-empirical molecular orbital calculations into atom-pair interactions revealed a unique behaviour of 1,4-non-bonded atom-pair interactions compared with 1,5- and longer range interactions. Explicit inclusion of a special 1,4-non-bonded interaction term in an MM2-like molecular mechanics scheme gave a test force field with good performance.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/poc.610050903