Premium
Novel approach to molecular similarity: Second‐order similarity indices from geminal expansion of pair densities
Author(s) -
Strnad Martin,
Ponec Robert
Publication year - 1994
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.560490106
Subject(s) - geminal , similarity (geometry) , generalization , pericyclic reaction , singlet state , order (exchange) , statistical physics , computational chemistry , chemistry , mathematics , physics , quantum mechanics , stereochemistry , computer science , mathematical analysis , artificial intelligence , economics , image (mathematics) , excited state , finance
Abstract The recently introduced second‐order similarity index g AB was generalized by using the geminal and/or spingeminal expansion of pair densities that they are derived from. The comparison with previous related studies confirms that the generalization does increase the information content of new indices, especially in providing the information about the difference in the spin recoupling of pure singlet and triplet states of electron pairs. Analogously, as in previous studies, the approach was applied to the analysis of several selected pericyclic reactions and possible mechanistic implications arising from the increased information content are briefly discussed. © 1994 John Wiley & Sons, Inc.