Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal 
Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+; n=1–6): A 
Theoretical Study

Lupinetti, Anthony J.; Jonas, Volker; Thiel, Walter; Strauss, Steven H.; Frenking, Gernot

doi:10.1002/(SICI)1521-3765(19990903)5:9<2573::AID-CHEM2573>3.0.CO;2-J

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Trends in Molecular Geometries and Bond Strengths of the Homoleptic d¹⁰ Metal Carbonyl Cations [M(CO)_n]^x+ (M^x+=Cu⁺, Ag⁺, Au⁺, Zn²⁺, Cd²⁺, Hg²⁺; n=1–6): A Theoretical Study

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Lupinetti, A. J., Jonas, V., Thiel, W., Strauss, S. H., & Frenking, G. (1999). Trends in Molecular Geometries and Bond Strengths of the Homoleptic d¹⁰ Metal Carbonyl Cations [M(CO)_n]^x+ (M^x+=Cu⁺, Ag⁺, Au⁺, Zn²⁺, Cd²⁺, Hg²⁺; n=1–6): A Theoretical Study. Chemistry – A European Journal, 5(9), 2573-2583. doi:10.1002/(SICI)1521-3765(19990903)5:9<2573:AID-CHEM2573>3.0.CO;2-J.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-4881-3

Abstract

Surprising trendsin 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.