ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A simple convexity relation for the nuclear charges of isoelectronic molecules implies some energy relations and topological constraints on their respective reaction globes. These energy relations take the form of a “rule on nested reaction globes.” These reaction globes and their special cases of conformational globes describe the interrelations within families of chemical reactions and conformational changes, respectively. The nuclear charge relations lead to constraints on the relative positioning of reaction globes. These relative positions provide a concise description of energy relations for families of reactions. Conditions are given for a special case, when one reaction globe is completely enclosed by another. The general conclusions are illustrated by results of ab initio potential surface calculations on the conformational problem of 1,4-disubstituted 2-butenes.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290307
