title: Energy decomposition analysis of the chemical bond in main group and transition metal compounds.
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 sigma and pi electrons to the covalent bond.
authors.affiliation: Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35032 Marburg, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Lein
authors.forename: Andrea
authors.initials: A
authors.lastname: Szabó
authors.forename: Attila
authors.initials: A
authors.lastname: Kovács
authors.forename: Gernot
authors.initials: G
authors.lastname: Frenking