Magnetic circular dichroism of an unaromatic planar [8]annulene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F18%3A00492379" target="_blank" >RIV/61388963:_____/18:00492379 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/poc.3854" target="_blank" >http://dx.doi.org/10.1002/poc.3854</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/poc.3854" target="_blank" >10.1002/poc.3854</a>
Alternative languages
Result language
angličtina
Original language name
Magnetic circular dichroism of an unaromatic planar [8]annulene
Original language description
An overview of magnetic circular dichroism (MCD) spectroscopy of pi-electron systems derived from a 4N-electron perimeter is provided, with emphasis on the hypothetical parent cycloocta-1,3,5,7-tetraene of D-8h symmetry (1) and its D-4h symmetry derivatives. UV-visible absorption and MCD spectra of 2, D-4h, symmetric cycloocta-1,3,5,7-tetraene planarized by the effect of 4 bicyclo[2.1.1]hexeno units fused to its 8-membered ring, are reported and interpreted. The perimeter model is applied to obtain an understanding of the nature of electronic states in 1 and 2 and to predict general trends in the spectra. The electronic excitation patterns are found to be different in the antiaromatic D-8h and unaromatic D-4h species, and their states cannot be unequivocally correlated. The results of time-dependent density functional theory and extended multistate complete active space second-order perturbation theory (XMS-CASPT2) computations agree with the algebraic perimeter model analysis and reproduce the spectra of 2 well, including three of the four observed MCD signs of A and B terms.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Organic Chemistry
ISSN
0894-3230
e-ISSN
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Volume of the periodical
31
Issue of the periodical within the volume
8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
16
Pages from-to
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UT code for WoS article
000441133000012
EID of the result in the Scopus database
2-s2.0-85047746279