On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00432399" target="_blank" >RIV/61388963:_____/14:00432399 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c4cp02484b" target="_blank" >http://dx.doi.org/10.1039/c4cp02484b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4cp02484b" target="_blank" >10.1039/c4cp02484b</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties

Popis výsledku v původním jazyce

The competition between non-covalent interactions (NCIs), such as C-H center dot center dot center dot O, C-H center dot center dot center dot Cl, C-Cl center dot center dot center dot O, C-Cl center dot center dot center dot Cl-C, C-O center dot centerdot center dot C, C-Cl center dot center dot center dot C and C-O center dot center dot center dot pi, in the isomers of the 2,5-dichloro-1,4-benzoquinone (DCBQ) dimer were investigated by quantum chemical calculations to study the properties of the ground and excited states. All the interactions were identified through bond critical points (BCP) with an atoms in molecule (AIM) study. Isomer 1 (I-H) and isomer 6 (I-P) were surprisingly very stable, and the largest stabilization energies of 4.16 and 5.39kcal mol(-1), respectively, were observed for the ground state and 5.67 and 6.07 kcal mol(-1), respectively, were observed for the excited state at the MP2/6-31++G(d, p) level of theory. The orientations of the excited-state isomers were

Název v anglickém jazyce

On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties

Popis výsledku anglicky

The competition between non-covalent interactions (NCIs), such as C-H center dot center dot center dot O, C-H center dot center dot center dot Cl, C-Cl center dot center dot center dot O, C-Cl center dot center dot center dot Cl-C, C-O center dot centerdot center dot C, C-Cl center dot center dot center dot C and C-O center dot center dot center dot pi, in the isomers of the 2,5-dichloro-1,4-benzoquinone (DCBQ) dimer were investigated by quantum chemical calculations to study the properties of the ground and excited states. All the interactions were identified through bond critical points (BCP) with an atoms in molecule (AIM) study. Isomer 1 (I-H) and isomer 6 (I-P) were surprisingly very stable, and the largest stabilization energies of 4.16 and 5.39kcal mol(-1), respectively, were observed for the ground state and 5.67 and 6.07 kcal mol(-1), respectively, were observed for the excited state at the MP2/6-31++G(d, p) level of theory. The orientations of the excited-state isomers were

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

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

37

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

19928-19940

Kód UT WoS článku

000341359700019

EID výsledku v databázi Scopus

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