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Nature of nonclassical bonds in Closo‐Boranes: Nonlinear population analysis approach
Author(s) -
Torre A.,
Lain L.,
Bochicchio R.,
Ponec R.
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990730)20:10<1085::aid-jcc10>3.0.co;2-x
Subject(s) - boranes , borane , computational chemistry , chemistry , population , simple (philosophy) , organic chemistry , boron , sociology , philosophy , demography , epistemology , catalysis
The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5—X 2 B 3 H 3 (X=N, CH, P, SiH, BH − ) members of the closo‐borane family. The calculated results, obtained at the SCF level, suggest the presence of three‐center nonclassical bonds in the majority of systems studied. The good agreement between our results and those obtained from more sophisticated methods make this procedure a suitable and simple tool for detecting and localizing three‐center bonds. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1085–1090, 1999