0000000000731506
AUTHOR
Anna A. Romanova
The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes
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 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader’s QTAIM analysis (M06/DZP-DKH level of theory) confirmed the H2C(X)–X···X– halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)–X···X– is in the 1.9–2.8 kcal/mol range. peerReviewed
The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes
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 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader’s QTAIM analysis (M06/DZP-DKH level of theory) confirmed the H2C(X)–X···X– halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)–X···X– is in the 1.9–2.8 kcal/mol range.
CCDC 1517184: Experimental Crystal Structure Determination
Related Article: Daniil M. Ivanov, Mikhail A. Kinzhalov, Alexander S. Novikov, Ivan V. Ananyev, Anna A. Romanova, Vadim P. Boyarskiy, Matti Haukka, Vadim Yu. Kukushkin|2017|Cryst.Growth Des.|17|1353|doi:10.1021/acs.cgd.6b01754
CCDC 1509734: Experimental Crystal Structure Determination
Related Article: Daniil M. Ivanov, Mikhail A. Kinzhalov, Alexander S. Novikov, Ivan V. Ananyev, Anna A. Romanova, Vadim P. Boyarskiy, Matti Haukka, Vadim Yu. Kukushkin|2017|Cryst.Growth Des.|17|1353|doi:10.1021/acs.cgd.6b01754