Premium
Hybridization by the maximum overlap method
Author(s) -
Randić Milan
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080503
Subject(s) - transferability , asymmetry , rationalization (economics) , molecule , hybrid , computational chemistry , chemistry , statistical physics , chemical physics , computer science , physics , organic chemistry , quantum mechanics , philosophy , botany , logit , epistemology , machine learning , biology
A brief survey of the maximum overlap method is presented and some computational aspects of the approach are discussed. The hybrid compositions and bond overlaps are reported for some thirty small ring compounds and a list of characteristic hybrids for various structural environments is given. The table of characteristic hybrids is extended to acyclic hydrocarbons and the transferability of the maximum overlap hybrids is demonstrated. Those aspects of the method which depend on geometrical properties of molecules have been considered in some details and the discussion is extended to some structural features of cyclic systems. In particular the asymmetry of bonds of spiro carbon atom is examined and rationalization of puckering of large macrocyclic systems is presented. In the summary it is pointed to the method and its potential to discuss structural aspects of molecules at the particular level of accuracy expected to be of great use in organic and physical organic chemistry. Further development and improvement of the method is mentioned, but already in the present form it can produce hybrids which may constitute a useful basis for other more ambitious semiempirical calculations.