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Relations among functional groups within a stoichiometry: A nuclear configuration space approach
Author(s) -
Dubois JacquesEmile,
Mezey Paul G.
Publication year - 1992
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.560430504
Subject(s) - space (punctuation) , functional group , stoichiometry , flexibility (engineering) , configuration space , simple (philosophy) , topology (electrical circuits) , chemistry , computational chemistry , computer science , physics , mathematics , quantum mechanics , combinatorics , organic chemistry , philosophy , statistics , epistemology , operating system , polymer
A general scheme is proposed for the study of the interrelations and transformations of flexible functional groups within the configuration space M of all possible chemical species of a fixed overall stoichiometry S. The methods presented provide a concise but sufficiently detailed description of the occurrence of various functional groups in different families of nuclear arrangements, as well as their transformations into one another during chemical reactions and conformational changes. The approach uses experimental information on the importance of various functional groups, topological criteria for the flexibility of these functional groups, and the fundamental pattern of distribution of configurational families within the nuclear configuration space. The resulting schemes have simple, easily programmable representations. © 1992 John Wiley & Sons, Inc.