The pnictogen bond: a quantitative molecular orbital picture

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F21%3A50018155" target="_blank" >RIV/62690094:18450/21:50018155 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01571k" target="_blank" >https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01571k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1cp01571k" target="_blank" >10.1039/d1cp01571k</a>

Result language
angličtina
Original language name
The pnictogen bond: a quantitative molecular orbital picture
Original language description
We have analyzed the structure and stability of archetypal pnictogen-bonded model complexes D(3)PnMIDLINE HORIZONTAL ELLIPSISA(-) (Pn = N, P, As, Sb; D, A = F, Cl, Br) using state-of-the-art relativistic density functional calculations at the ZORA-M06/QZ4P level. We have accomplished two tasks: (i) to compute accurate trends in pnictogen-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) and Voronoi deformation density (VDD) analyses of the charge distribution. We have found that pnictogen bonds have a significant covalent character stemming from strong HOMO-LUMO interactions between the lone pair of A(-) and sigma* of D(3)Pn. As such, the underlying mechanism of the pnictogen bond is similar to that of hydrogen, halogen, and chalcogen bonds.
Czech name
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Czech description
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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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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