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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF PHYSICAL CHEMISTRY A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

121

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2442-2451

Kód UT WoS článku

000398247800014

EID výsledku v databázi Scopus

2-s2.0-85019927462