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• W2034418634 abstract "The ab initio spin-coupled model, which is one of the most useful formulations of modern valence bond theory, has been used to study the general characteristics of, and the variations in, the chemical bonding in MCH2+ (M = Sc−Co) systems. The covalent metal−methylene interaction, characteristic of Schrock complexes, exhibits simultaneously a metal to ligand σ electron donation and a ligand to metal π electron donation. The degree of σ donation decreases and that of π donation increases monotonically from ScCH2+ to CoCH2+ in parallel with the decreasing dipole moment of the system and the increasing electronegativity of the M+ center. The metal−methylene interactions are found to be well described by a balance between two resonant Lewis structures: a dominant doubly bonded closed-shell +MCH2 form and a much less important diradical-like, singly bonded form, +M••CH2. The importance of this last, which accounts for the triplet character in the π (and σ) interaction(s), grows with the number of unpaired nonbonding electrons on the metal. Such trends may be easily understood in terms of the preservation of intraatomic exchange energy and are consistent with a general decrease in the intrinsic bond strength from ScCH2+ to MnCH2+, and vice versa from MnCH2+ to CoCH2+. In addition, the sequential filling of nonbonding orbitals across the series is found to originate from a compromise between the minimization of repulsive electrostatic interactions between them and with bonding pairs, and the maximization of the intraatomic exchange energy." @default.
• W2034418634 created "2016-06-24" @default.
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• W2034418634 date "2000-07-11" @default.
• W2034418634 modified "2023-10-11" @default.
• W2034418634 title "Spin-Coupled Model of the Bonding in First-Row Transition Metal Methylene Monocations" @default.
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• W2034418634 doi "https://doi.org/10.1021/jp994430r" @default.
• W2034418634 hasPublicationYear "2000" @default.
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