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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • 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

  • 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

  • UT code for WoS article

    000441133000012

  • EID of the result in the Scopus database

    2-s2.0-85047746279