| Publication Type |
Journal Article |
| Title |
H2C(X)- X center dot center dot center dot X- (X = CI, Br) Halogen Bonding of Dihalomethanes |
| Authors |
Daniil M. Ivanov Mikhail A. Kinzhalov Alexander S. Novikov Ivan V. Ananyev Anna A. Romanova Vadim P. Boyarskiy Matti Haukka V. Yu. Kukushkin |
| Groups |
|
| Journal |
CRYSTAL GROWTH \& DESIGN |
| Year |
2017 |
| Month |
March |
| Volume |
17 |
| Number |
3 |
| Pages |
1353-1362 |
| Abstract |
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. |
| DOI |
http://dx.doi.org/10.1021/acs.cgd.6b01754 |
| ISBN |
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| Publisher |
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| Book Title |
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| ISSN |
1528-7483 |
| EISSN |
1528-7505 |
| Conference Name |
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| Bibtex ID |
ISI:000395493900049 |
| Observations |
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