Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50005691" target="_blank" >RIV/62690094:18450/17:50005691 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/acs.jpca.6b13112" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.6b13112</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.6b13112" target="_blank" >10.1021/acs.jpca.6b13112</a>

Result language

angličtina

Original language name

Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine

Original language description

The electronic effects in supramolecular systems are a great challenge for computational chemistry, and the understanding of ligand-protein interactions driven by halogen bonds can be limited by molecular mechanics point of view. In fact, the variations of the halogen bond acceptors, such as an aromatic ring and electrons lone pairs, restrict the classical approximations even more. Our work enhances the statement that halogen bonds are led mainly by orbital interactions via sigma*c-x. Nonetheless, we have pointed a straight relationship between the maximum ESP value on the sigma-hole and the LUMO energy levels of the halogen bond donor. In line with this scenario, the current work introduces a new promising empirical potential based on quantum parametrizations able to describe general halogen bonded systems. The new parameters allow force fields to molecular electronic structure of halogenated organic compounds to improve the description of fluorine, chlorine, arid bromine in halogen bonds. detect variations on the molecular electronic structure of halogenated organic compounds to improve the description of fluorine, chlorine, arid bromine in halogen bonds.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

JOURNAL OF PHYSICAL CHEMISTRY A

ISSN

1089-5639

e-ISSN

—

Volume of the periodical

121

Issue of the periodical within the volume

12

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

2442-2451

UT code for WoS article

000398247800014

EID of the result in the Scopus database

2-s2.0-85019927462