On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4- carboxyclic acid center dot center dot center dot I-2 and DABCO center dot center dot center dot I-2 complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152150" target="_blank" >RIV/61989592:15310/14:33152150 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/14:00427832
Result on the web
<a href="http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp00055b" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp00055b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp00055b" target="_blank" >10.1039/c4cp00055b</a>

Result language
angličtina
Original language name
On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4- carboxyclic acid center dot center dot center dot I-2 and DABCO center dot center dot center dot I-2 complexes
Original language description
The stabilisation energies of the crystal structures of 1,3-dithiole-2-thione-4-carboxyclic acid center dot center dot center dot I-2 and DABCO center dot center dot center dot I-2 complexes determined by the CCSD(T)/CBS method are very large and exceed8 and 15 kcal mol(-1), respectively. The DFT-D method (B97-D3/def2-QZVP) strongly overestimates these stabilisation energies, which support the well-known fact that the DFT-D method is not very applicable to the study of charge-transfer complexes. On theother hand, the M06-2X/def2- QZVP method provides surprisingly reliable energies. A DFT-SAPT analysis has shown that a substantial stabilisation of these complexes arises from the charge-transfer energy included in the induction energy and that the respective induction energy is much larger than that of other non-covalently bound complexes. The total stabilisation energies of the complexes mentioned as well as of those where iodine has been replaced by lighter halogens (Br-2 and Cl-2) o
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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