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Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities

Robert Ponec ; Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Suchdol 2, 165 02, Czech Republic
Filip Uhlik ; Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Suchdol 2, 165 02, Czech Republic

Puni tekst: engleski, pdf (5 MB) str. 941-954 preuzimanja: 133* citiraj
APA 6th Edition
Ponec, R. i Uhlik, F. (1996). Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities. Croatica Chemica Acta, 69 (3), 941-954. Preuzeto s https://hrcak.srce.hr/177123
MLA 8th Edition
Ponec, Robert i Filip Uhlik. "Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities." Croatica Chemica Acta, vol. 69, br. 3, 1996, str. 941-954. https://hrcak.srce.hr/177123. Citirano 21.06.2021.
Chicago 17th Edition
Ponec, Robert i Filip Uhlik. "Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities." Croatica Chemica Acta 69, br. 3 (1996): 941-954. https://hrcak.srce.hr/177123
Harvard
Ponec, R., i Uhlik, F. (1996). 'Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities', Croatica Chemica Acta, 69(3), str. 941-954. Preuzeto s: https://hrcak.srce.hr/177123 (Datum pristupa: 21.06.2021.)
Vancouver
Ponec R, Uhlik F. Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities. Croatica Chemica Acta [Internet]. 1996 [pristupljeno 21.06.2021.];69(3):941-954. Dostupno na: https://hrcak.srce.hr/177123
IEEE
R. Ponec i F. Uhlik, "Multicentre Bond Indices from the Generalized Population Analysis of Higher Order Densities", Croatica Chemica Acta, vol.69, br. 3, str. 941-954, 1996. [Online]. Dostupno na: https://hrcak.srce.hr/177123. [Citirano: 21.06.2021.]

Sažetak
Based on the generalized population analysis of appropriate functionals derived from higher order densities, the multicentre bond
indices were introduced at both SCF and post-SCF levels. The corresponding indices were applied to the visualization of bonding in
several simple molecules both without and with three-centre bonds. The ability of the se indices to detect and to localize the presence
of three-centre bonds was tested on the analysis of bonding in several simple boranes B2H6, B4HlO, B5H9' The three centre bonds were always detected in complete agreement with expectations. The approach is quite general and can be applied to the visulization of bonding in other cases of molecules with complex bonding patterns.

Hrčak ID: 177123

URI
https://hrcak.srce.hr/177123

Posjeta: 214 *