Volume 124, 2003
From the journal:

Faraday Discussions

Energy decomposition analysis of the chemical bond in main group and transition metal compounds†

Matthias Lein,a   Andrea Szabó,b   Attila Kovácsb  and  Gernot Frenking*a  

* Corresponding authors

a Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany

b Research Group for Technical Analytical Chemistry of the Hungarian Academy of Sciences at the Institute of General and Analytical Chemistry of the Budapest Technical University, H-1521 Budapest, Hungary

Abstract

The nature of the chemical bond in the main group diborane(4) compounds X2B–BX2 (X = H,F,Cl,Br,I) and in the Fischer- and Schrock-type transition metal carbene and carbyne complexes and heavier homologues (CO)5W–CH2, (CO)5W–E(OH)2, Cl4W–EH2, Cl(CO)4W–EH and Cl3W–EH (E = C,Si,Ge,Sn,Pb) have been investigated with an energy decomposition analysis (EDA). The results give a deep insight into the nature of the chemical interactions. The EDA results can be used as a bridge between the heuristic models of experimental chemists which have been proven as useful ordering schemes for experimental observations and the physical mechanism which leads to a chemical bond. At the time the data give a well defined qantitative answer to the questions about the strength of the covalent and electrostatic interactions and about the contributions of σ and π electrons to the covalent bond.

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Article information

DOI
https://doi.org/10.1039/B300066B
Article type
Paper
Submitted
03 Jan 2003
Accepted
09 Jan 2003
First published
01 May 2003

Faraday Discuss., 2003,124, 365-378

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Energy decomposition analysis of the chemical bond in main group and transition metal compounds

M. Lein, A. Szabó, A. Kovács and G. Frenking, Faraday Discuss., 2003, 124, 365 DOI: 10.1039/B300066B

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