The effect of off-center σ-hole on the atom-centered partial charges in halogenated molecules

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924045" target="_blank" >RIV/60461373:22340/22:43924045 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/jcc.26841" target="_blank" >https://doi.org/10.1002/jcc.26841</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.26841" target="_blank" >10.1002/jcc.26841</a>

Result language
angličtina
Original language name
The effect of off-center σ-hole on the atom-centered partial charges in halogenated molecules
Original language description
Partial atomic charges belong to key concepts of computational chemistry. In some cases, however, they fail in describing the electrostatics of molecules. One such example is the σ-hole, a region of positive electrostatic potential located on halogens and other atoms. In molecular mechanics, the σ-hole is often modeled as a pseudo-atom with a positive partial charge located off the halogen nucleus. Here we address a question, to what extent the pseudo-atom affects partial charges of other atoms in the molecule. To this aim, we have thoroughly analyzed partial charges of over 2300 halogenated molecules from the ZINC database calculated by the restricted electrostatic potential (RESP) method and compared them with the charges fitted by RESP including the pseudo-atom. We show that the pseudo-atom improves charge fitting for a vast majority of molecules. The σ-hole, modeled as the off-center charge, affects the atoms within three covalent bonds from the halogen.
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
<a href="/en/project/GJ19-06479Y" target="_blank" >GJ19-06479Y: Structure and dynamics of the ribosome exit tunnel</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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