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• W2328232910 endingPage "6449" @default.
• W2328232910 startingPage "6442" @default.
• W2328232910 abstract "Density functional theory calculations have been performed for the terminal cationic borylene complexes [(η5-C5H5)(CO)2M{B(η5-C5Me5)}]+, [(η5-C5H5)(CO)2M(BMes)]+, and [(η5-C5H5)(CO)2M(BNMe2)]+ (M = Fe, Ru, Os) using the exchange correlation functional BP86. The optimized bond lengths and angles of the complexes are in excellent agreement with experiment. The M−B bond distances in the complexes [(η5-C5H5)(CO)2M{B(η5-C5Me5)}]+ (I, M = Fe; II, M = Ru; III, M = Os) are similar to those expected for single bonds on the basis of covalent radii predictions. In contrast, the optimized M−B bond distances in the complexes [(η5-C5H5)(CO)2M(BMes)]+ and [(η5-C5H5)(CO)2M(BNMe2)]+ correspond to a Pauling bond order of 1.73−1.42. The contribution of the electrostatic interaction ΔEelstat is significantly larger in all borylene complexes than the covalent bonding ΔEorb, the [M]−BR bonding in the cationic borylene complexes having a greater degree of ionic (60.6−66.8%) than covalent character. The orbital interactions between metal and boron in [(η5-C5H5)(CO)2M{B(η5-C5Me5)}]+, [(η5-C5H5)(CO)2M(BMes)]+, and [(η5-C5H5)(CO)2Fe(BNMe2)]+ arise mainly from M←BR σ donation. The π-bonding contribution is, in all complexes, much smaller (9.0−17.3% of total orbital contributions)." @default.
• W2328232910 created "2016-06-24" @default.
• W2328232910 creator A5000002654 @default.
• W2328232910 creator A5019047795 @default.
• W2328232910 creator A5078141702 @default.
• W2328232910 date "2009-10-26" @default.
• W2328232910 modified "2023-10-12" @default.
• W2328232910 title "The Nature of M−B Versus M═B Bonds in Cationic Terminal Borylene Complexes: Structure and Energy Analysis in the Borylene Complexes [(η⁵-C₅H₅)(CO)₂M{B(η⁵-C₅Me₅)}]⁺, [(η⁵-C₅H₅)(CO)₂M(BMes)]⁺, and [(η⁵-C₅H₅)(CO)₂M(BNMe₂)]⁺ (M = Fe, Ru, Os)" @default.
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• W2328232910 doi "https://doi.org/10.1021/om900640p" @default.
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