期刊
CRYSTAL GROWTH & DESIGN
卷 17, 期 3, 页码 1353-1362出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.6b01754
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资金
- Russian Foundation for Basic Research [16-33-60063, 16-33-60123, 16-33-60133]
- President of Russian Federation [MK-7425.2016.3]
- RAS Program [1.14P]
The dihalomethane-halide H2C(X)-X center dot center dot center dot X- (X = Cl, Br) halogen bonding was detected in a series of the cis [PdX(CNCy){C(NHCy)=NHC6H2Me2TH2}] X center dot CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the a-hole of dichloromethane is the smallest among all halo methane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader's QTAIM analysis (MO6/DZP-DICH level of theory) confirmed the H2C(X)-X center dot center dot center dot X- halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)-X center dot center dot center dot X- is in the 1.9-2.8 kcal/mol range.
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