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Nature of nonclassical bonds in Closo-Boranes: Nonlinear population analysis approach

✍ Scribed by Torre, A.; Lain, L.; Bochicchio, R.; Ponec, R.

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 154 KB
Volume: 20
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19990730)20:10<1085::aid-jcc10>3.0.co;2-x

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✦ Synopsis

The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of Ž y . 1,5-X B H X s N, CH, P, SiH, BH members of the closo-borane family. The 2 3 3 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.

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Multicenter bonding in open-shell system

Multicenter bonding in open-shell systems. A nonlinear population analysis approach

✍ Robert Ponec; Alicia Torre; Luis Lain; Roberto C. Bochicchio 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB

This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between t