Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152149" target="_blank" >RIV/61989592:15310/14:33152149 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/14:00427593
Result on the web
<a href="http://pubs.rsc.org/en/content/articlepdf/2014/cp/c3cp53976h" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2014/cp/c3cp53976h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3cp53976h" target="_blank" >10.1039/c3cp53976h</a>

Result language
angličtina
Original language name
Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study
Original language description
The stabilisation energies of five ionic and neutral organic crystal structures containing various halogen bonds (I...I, Br...Br, I...Br, I...S and Br...S) were calculated using the DFT-D3 method (B97D/def2-QZVP). Besides them, the ionic I-3(-)...I-2 andneutral I-2...I-2, complexes (in the crystal geometries) were also studied. The nature of the bonds was deduced from the electrostatic potential evaluated for all subsystems. In almost all the cases, the sigma-hole was positive; it was negative only forthe ionic I-3(-) system (although more positive than the respective belt value). The strongest halogen bonds were those that involved iodine as a halogen-bond donor and acceptor. Among ionic X...I-3(-) and neutral X...I-2 and X...Y dimers, the neutral X...I-2 complexes were, surprisingly enough, the most stable; the highest stabilisation energy of 13.8 kcal mol(-1) was found for the I-2...1,3-dithiole-2-thione-4-carboxylic acid complex. The stabilisation energies of the ionic I-3(-)...I
Czech name
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Czech description
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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
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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)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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