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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00427832

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 The total stabilisation energies of the complexes mentioned as well as of those where iodine has been replaced by lighter halogens (Br-2 and Cl-2) o

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

16

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

6679-6686

Kód UT WoS článku

000333119800039

EID výsledku v databázi Scopus

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