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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties
Original language description
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
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

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