A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F21%3A50017902" target="_blank" >RIV/62690094:18450/21:50017902 - isvavai.cz</a>
Result on the web
<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.202000323" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.202000323</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/open.202000323" target="_blank" >10.1002/open.202000323</a>
Alternative languages
Result language
angličtina
Original language name
A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
Original language description
We have quantum chemically analyzed the structure and stability of archetypal chalcogen-bonded model complexes D2Ch⋅⋅⋅A− (Ch = O, S, Se, Te; D, A = F, Cl, Br) using relativistic density functional theory at ZORA-M06/QZ4P. Our purpose is twofold: (i) to compute accurate trends in chalcogen-bond strength based on a set of consistent data; and (ii) to rationalize these trends in terms of detailed analyses of the bonding mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory in combination with a canonical energy decomposition analysis (EDA). At odds with the commonly accepted view of chalcogen bonding as a predominantly electrostatic phenomenon, we find that chalcogen bonds, just as hydrogen and halogen bonds, have a significant covalent character stemming from strong HOMO−LUMO interactions. Besides providing significantly to the bond strength, these orbital interactions are also manifested by the structural distortions they induce as well as the associated charge transfer from A− to D2Ch. © 2021 The Authors. Published by Wiley-VCH GmbH
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemistryOpen
ISSN
2191-1363
e-ISSN
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Volume of the periodical
10
Issue of the periodical within the volume
4
Country of publishing house
DE - GERMANY
Number of pages
11
Pages from-to
391-401
UT code for WoS article
000618696300001
EID of the result in the Scopus database
2-s2.0-85101181985