,
том 75
,
издание 2
,
страницы 117-126
Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals
Тип публикации: Journal Article
Дата публикации: 2019-03-13
scimago Q2
wos Q3
БС1
SJR: 0.300
CiteScore: 2.8
Impact factor: 1.3
ISSN: 20525192, 20525206
PubMed ID:
32830735
Materials Chemistry
Metals and Alloys
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Краткое описание
Diversity of mutual orientations of Y–S and I–X and covalent bonds in molecular crystals complicate categorizing noncovalent chalcogen and halogen bonds. Here, the different types of S...I interactions with short interatomic distances are analysed. The selection of S...I interactions for the categorization of the chalcogen and halogen bonds has been made using angles that determine the mutual orientation of electron lone pairs and σ-holes interacted S and I atoms. In complicated cases of noncovalent interactions with `hole-to-hole' of S and I orientations, distinguishing the chalcogen and halogen bonds is only possible if the atom is uniquely determined, which also provides the electrophilic site. The electronic criterion for chalcogen/halogen bonds categorizing that is based on analysis of dispositions of electron density and electrostatic potential minima along the interatomic lines has been suggested and its effectiveness has been demonstrated.
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Bartashevich E. et al. Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019. Vol. 75. No. 2. pp. 117-126.
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Bartashevich E., Mukhitdinova S., Yushina I. D., Tsirel’son V. S. Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019. Vol. 75. No. 2. pp. 117-126.
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TY - JOUR
DO - 10.1107/S2052520618018280
UR - https://scripts.iucr.org/cgi-bin/paper?S2052520618018280
TI - Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals
T2 - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
AU - Bartashevich, Ekaterina
AU - Mukhitdinova, Svetlana
AU - Yushina, Irina D.
AU - Tsirel’son, V. S.
PY - 2019
DA - 2019/03/13
PB - International Union of Crystallography (IUCr)
SP - 117-126
IS - 2
VL - 75
PMID - 32830735
SN - 2052-5192
SN - 2052-5206
ER -
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@article{2019_Bartashevich,
author = {Ekaterina Bartashevich and Svetlana Mukhitdinova and Irina D. Yushina and V. S. Tsirel’son},
title = {Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
year = {2019},
volume = {75},
publisher = {International Union of Crystallography (IUCr)},
month = {mar},
url = {https://scripts.iucr.org/cgi-bin/paper?S2052520618018280},
number = {2},
pages = {117--126},
doi = {10.1107/S2052520618018280}
}
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MLA
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Bartashevich, Ekaterina, et al. “Electronic criterion for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals.” Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 75, no. 2, Mar. 2019, pp. 117-126. https://scripts.iucr.org/cgi-bin/paper?S2052520618018280.