Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10191342" target="_blank" >RIV/00216208:11310/13:10191342 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/13:00394157 RIV/61989592:15310/13:33148172

Result on the web

<a href="http://dx.doi.org/10.1021/jp401961g" target="_blank" >http://dx.doi.org/10.1021/jp401961g</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp401961g" target="_blank" >10.1021/jp401961g</a>

Result language

angličtina

Original language name

Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy

Original language description

The crystals of benzene and hexahalogenbenzenes have been studied by means of the density functional theory augmented by an empirical dispersion correction term as well as by the symmetry-adapted perturbation theory. In order to elucidate the nature of noncovalent binding, pairwise interactions have been investigated. It has been demonstrated that the structures of dimers with the highest stabilization energy differ notably along the crystals. It has been shown that the differences in the experimental sublimation energies might be attributed to the dispersion interaction. To our surprise, the dihalogen bonding observed in the hexachloro- and hexabromobenzenes plays a rather minor role in structure stabilization because it is energetically comparable with the other binding motifs. However, the dihalogen bond is by far the most frequent binding motif in hexachloro- and hexabromobenzenes.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

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

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Volume of the periodical

117

Issue of the periodical within the volume

20

Country of publishing house

DE - GERMANY

Number of pages

7

Pages from-to

4331-4337

UT code for WoS article

000319649600024

EID of the result in the Scopus database

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