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The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes

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Ivanov, D. M., Kinzhalov, M. A., Novikov, A. S., Ananyev, I. V., Romanova, A. A., Boyarskiy, V. P., Haukka, M., & Kukushkin, V. Y. (2017). The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes. Crystal Growth and Design, 17(3), 1353-1362. https://doi.org/10.1021/acs.cgd.6b01754
Published in
Crystal Growth and Design
Authors
Ivanov, Daniil M. |
Kinzhalov, Mikhail A. |
Novikov, Alexander S. |
Ananyev, Ivan V. |
Romanova, Anna A. |
Boyarskiy, Vadim P. |
Haukka, Matti |
Kukushkin, Vadim Yu.
Date
2017
Discipline
Epäorgaaninen ja analyyttinen kemiaInorganic and Analytical Chemistry
Copyright
© 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.

 
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.
Publisher
American Chemical Society
ISSN Search the Publication Forum
1528-7483
Keywords
halogen bonding dihalomethanes
DOI
https://doi.org/10.1021/acs.cgd.6b01754
URI

http://urn.fi/URN:NBN:fi:jyu-201703011547

Publication in research information system

https://converis.jyu.fi/converis/portal/detail/Publication/26497294

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