H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes
作者： Daniil M. Ivanov , Mikhail A. Kinzhalov , Alexander S. Novikov , Ivan V. Ananyev , Anna A. Romanova
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摘要: The dihalomethane–halide H2C(X)–X···X– (X = Cl, Br) halogen bonding was detected in a series of the cis-[PdX(CNCy){C(NHCy)═NHC6H2Me2NH2}]X•CH2X2 associates by single-crystal XRD followed DFT calculations. Although ESP calculations demonstrated that σ-hole dichloromethane is smallest among all halomethane solvents (the maximum electrostatic potential only 2.6 kcal/mol), theoretical Bader’s QTAIM analysis (M06/DZP-DKH level theory) confirmed bond both solid-state and gas-phase optimized geometries. estimated energy 1.9–2.8 kcal/mol range.
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