Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach
The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5-X2B3H3(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...
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todo:paper_01928651_v20_n10_p1085_Torre2023-10-03T15:09:07Z Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach Torre, A. Lain, L. Bochicchio, R. Ponec, R. Density matrices Multicenter bonds Population analysis The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5-X2B3H3(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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01928651_v20_n10_p1085_Torre |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Density matrices Multicenter bonds Population analysis |
| spellingShingle |
Density matrices Multicenter bonds Population analysis Torre, A. Lain, L. Bochicchio, R. Ponec, R. Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
| topic_facet |
Density matrices Multicenter bonds Population analysis |
| description |
The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5-X2B3H3(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. |
| format |
JOUR |
| author |
Torre, A. Lain, L. Bochicchio, R. Ponec, R. |
| author_facet |
Torre, A. Lain, L. Bochicchio, R. Ponec, R. |
| author_sort |
Torre, A. |
| title |
Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
| title_short |
Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
| title_full |
Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
| title_fullStr |
Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
| title_full_unstemmed |
Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
| title_sort |
nature of nonclassical bonds in closo-boranes: nonlinear population analysis approach |
| url |
http://hdl.handle.net/20.500.12110/paper_01928651_v20_n10_p1085_Torre |
| work_keys_str_mv |
AT torrea natureofnonclassicalbondsinclosoboranesnonlinearpopulationanalysisapproach AT lainl natureofnonclassicalbondsinclosoboranesnonlinearpopulationanalysisapproach AT bochicchior natureofnonclassicalbondsinclosoboranesnonlinearpopulationanalysisapproach AT ponecr natureofnonclassicalbondsinclosoboranesnonlinearpopulationanalysisapproach |
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1807317832771305472 |