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• W2004191137 endingPage "6718" @default.
• W2004191137 startingPage "6710" @default.
• W2004191137 abstract "Density functional and correlated ab initio methods were used to calculate, compare, and analyze bonding interactions in late-transition-metal alkyl and heteroatom complexes (M-X). The complexes studied include: (DMPE)Pt(CH(3))(X) (DMPE = 1,2-bis(dimethylphosphino)ethane), Cp*Ru(PMe(3))(2)(X) (Cp* = pentamethylcyclopentadienyl), (DMPE)(2)Ru(H)(X), (Tp)(CO)Ru(Py)(X) (Tp = trispyrazolylborate), (PMe(3))(2)Rh(C(2)H(4))(X), and cis-(acac)(2)Ir(Py)(X) (acac = acetylacetonate). Seventeen X ligands were analyzed that include alkyl (CR(3)), amido (NR(2)), alkoxo (OR), and fluoride. Energy decomposition analysis of these M-X bonds revealed that orbital charge transfer stabilization provides a straightforward model for trends in bonding along the alkyl to heteroatom ligand series (X = CH(3), NH(2), OH, F). Pauli repulsion (exchange repulsion), which includes contributions from closed-shell d(π)-p(π) repulsion, generally decreases along the alkyl to heteroatom ligand series but depends on the exact M-X complexes. It was also revealed that stabilizing electrostatic interactions generally decrease along this ligand series. Correlation between M-X and H-X bond dissociation energies is good with R(2) values between 0.7 and 0.9. This correlation exists because for both M-X and H-X bonds the orbital stabilization energies are a function of the orbital electronegativity of the X group. The greater than 1 slope when correlating M-X and H-X bond dissociation energies was traced back to differences in Pauli repulsion and electrostatic stabilization." @default.
• W2004191137 created "2016-06-24" @default.
• W2004191137 creator A5017765544 @default.
• W2004191137 creator A5050605720 @default.
• W2004191137 creator A5086726463 @default.
• W2004191137 date "2012-06-04" @default.
• W2004191137 modified "2023-10-18" @default.
• W2004191137 title "Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir, and Rh Complexes" @default.
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• W2004191137 doi "https://doi.org/10.1021/ic300350k" @default.
• W2004191137 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22663146" @default.
• W2004191137 hasPublicationYear "2012" @default.
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