The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00396253" target="_blank" >RIV/61388963:_____/13:00396253 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c3pp50077b" target="_blank" >http://dx.doi.org/10.1039/c3pp50077b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c3pp50077b" target="_blank" >10.1039/c3pp50077b</a>

Result language

angličtina

Original language name

The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study

Original language description

The behavior of monomers and dimers of methylated xanthine derivatives in their excited states is investigated by means of the ADC(2), CASSCF, and CASPT2 methods. The results of the calculations of stationary points in the ground and excited states, minima on the S-0/S-1 crossing seams and the relaxation pathways are used to provide the interpretation of experimental observations of the monomer xanthine derivatives. The effect of dimerization on the excited state properties is studied for various relative orientations of the monomers in the dimer complexes in comparison with the relevant monomer species. A significant stabilization in the excited state minima of dimers is observed. These can act as trapping sites. Various types of conical intersections, with both localized and delocalized characters of wavefunctions, have been found, mainly energetically above the lowest bright excited state in the FC region. In addition, structures with the bonds formed between the two monomers were a

Czech name

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Czech description

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Type

J_x - 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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

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

Name of the periodical

Photochemical & Photobiological Sciences

ISSN

1474-905X

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

8

Country of publishing house

FR - FRANCE

Number of pages

13

Pages from-to

1496-1508

UT code for WoS article

000322448600025

EID of the result in the Scopus database

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