H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes
Тип публикации: Journal Article
Дата публикации: 2017-02-01
scimago Q2
wos Q1
БС1
SJR: 0.633
CiteScore: 5.6
Impact factor: 3.4
ISSN: 15287483, 15287505
General Chemistry
Condensed Matter Physics
General Materials Science
Краткое описание
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.
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Ivanov D. M. et al. H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes // Crystal Growth and Design. 2017. Vol. 17. No. 3. pp. 1353-1362.
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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. H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes // Crystal Growth and Design. 2017. Vol. 17. No. 3. pp. 1353-1362.
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TY - JOUR
DO - 10.1021/acs.cgd.6b01754
UR - https://pubs.acs.org/doi/10.1021/acs.cgd.6b01754
TI - H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes
T2 - Crystal Growth and Design
AU - Ivanov, Daniil M
AU - Kinzhalov, Mikhail A
AU - Novikov, Alexander S.
AU - Ananyev, Ivan V.
AU - Romanova, Anna A
AU - Boyarskiy, Vadim P
AU - Haukka, Matti
AU - Kukushkin, Vadim Yu.
PY - 2017
DA - 2017/02/01
PB - American Chemical Society (ACS)
SP - 1353-1362
IS - 3
VL - 17
SN - 1528-7483
SN - 1528-7505
ER -
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@article{2017_Ivanov,
author = {Daniil M Ivanov and Mikhail A Kinzhalov and Alexander S. Novikov and Ivan V. Ananyev and Anna A Romanova and Vadim P Boyarskiy and Matti Haukka and Vadim Yu. Kukushkin},
title = {H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes},
journal = {Crystal Growth and Design},
year = {2017},
volume = {17},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://pubs.acs.org/doi/10.1021/acs.cgd.6b01754},
number = {3},
pages = {1353--1362},
doi = {10.1021/acs.cgd.6b01754}
}
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Ivanov, Daniil M., et al. “H2C(X)–X···X– (X = Cl, Br) Halogen Bonding of Dihalomethanes.” Crystal Growth and Design, vol. 17, no. 3, Feb. 2017, pp. 1353-1362. https://pubs.acs.org/doi/10.1021/acs.cgd.6b01754.