2021
DOI: 10.1007/s00214-021-02751-y
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Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state

Abstract: Quantum chemical studies using density functional theory were carried out on M(NHBMe)2 and M[Mn(CO)5]2 (M=Zn, Cd, Hg) complexes. The calculations suggest that M(NHBMe)2 and M[Mn(CO)5]2 have D2d and D4d symmetry, respectively, with a 1A1 electronic ground state. The bond dissociation energies of the ligands have the order of Zn > Cd > Hg. A thorough bonding analysis using charge and energy decomposition methods suggests that the title complexes are best represented as NHBMe⇆M0⇄NHBMe and Mn(CO)5⇆M0⇄Mn(CO)5… Show more

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Cited by 4 publications
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“…Chemical bonding has been quantitatively evaluated for a wide variety of different metal complexes using the charge decomposition analysis (CDA), developed by Dapprich and Frenking in 1995 and extensively employed. Here, we use an extended version of this method, the extended charge decomposition analysis (ECDA), introduced by Gorelsky, Solomon, et al., , that overcomes some problems inherent in CDA.…”
Section: Introductionmentioning
confidence: 99%
“…Chemical bonding has been quantitatively evaluated for a wide variety of different metal complexes using the charge decomposition analysis (CDA), developed by Dapprich and Frenking in 1995 and extensively employed. Here, we use an extended version of this method, the extended charge decomposition analysis (ECDA), introduced by Gorelsky, Solomon, et al., , that overcomes some problems inherent in CDA.…”
Section: Introductionmentioning
confidence: 99%