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Trends in Molecular Geometries and Bond Strengths of the Homoleptic d 10 Metal Carbonyl Cations [M(CO) n ] x + (M x + =Cu + , Ag + , Au + , Zn 2+ , Cd 2+ , Hg 2+ ; n =1–6): A Theoretical Study
Author(s) -
Lupinetti Anthony J.,
Jonas Volker,
Thiel Walter,
Strauss Steven H.,
Frenking Gernot
Publication year - 1999
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19990903)5:9<2573::aid-chem2573>3.0.co;2-j
Subject(s) - homoleptic , covalent bond , dissociation (chemistry) , metal carbonyl , chemistry , metal , bond dissociation energy , molecule , crystallography , quantum chemical , computational chemistry , atoms in molecules , chemical bond , inorganic chemistry , organic chemistry
Surprising trends in the M–CO bond dissociation energies (see illustration; n = number of carbonyl ligands) are revealed by quantum chemical calculations for the title molecules. Analysis of the bonding interactions reveals an interplay of coulombic and covalent interactions between the metal cations and CO. Theoretical predictions are made for strongly bound carbonyl complexes which have not yet been synthesized.