Asymmetric Bifurcated Halogen Bonds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00080652" target="_blank" >RIV/00216224:14740/15:00080652 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C4CP05532B" target="_blank" >http://dx.doi.org/10.1039/C4CP05532B</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C4CP05532B" target="_blank" >10.1039/C4CP05532B</a>
Alternative languages
Result language
angličtina
Original language name
Asymmetric Bifurcated Halogen Bonds
Original language description
Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite a significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive and, it seems to vary with selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB) formed between dihalogen molecules and variously 4-substituted 1,2-dimethoxybenzene. The energy decomposition,orbital, and electron density analyses suggest that the contribution of electrostatic stabilization is comparable with that of non-electrostatic factors. Both terms increase parallel with increasing the negative charge of the electron donor molecule in our model systems. Depending on the orientation of the dihalogen molecules, this bifurcated interaction may be classified as sigma-hole ? lone pair? or sigma-hole ? pi? halogen bonds.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
—
Volume of the periodical
17
Issue of the periodical within the volume
9
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
6440-6450
UT code for WoS article
000351435300032
EID of the result in the Scopus database
—