Original scientific paper

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

Abstract

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.

Keywords

Hrčak ID:

177123

URI

https://hrcak.srce.hr/177123

Publication date:

1.11.1996.

Visits: 614 *