Počet záznamů: 1
Magnetic circular dichroism of an unaromatic planar [8]annulene
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SYSNO ASEP 0492379 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Magnetic circular dichroism of an unaromatic planar [8]annulene Tvůrce(i) Wen, Jin (UOCHB-X) RID, ORCID
Uto, T. (JP)
Chalupský, Jakub (UOCHB-X) RID, ORCID
Casher, D. L. (US)
Raabe, G. (DE)
Fleischhauer, J. (DE)
Yanai, T. (JP)
Tsuji, H. (JP)
Komatsu, K. (JP)
Michl, Josef (UOCHB-X) RID, ORCIDČíslo článku e3854 Zdroj.dok. Journal of Physical Organic Chemistry. - : Wiley - ISSN 0894-3230
Roč. 31, č. 8 (2018)Poč.str. 16 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova excited states ; extended multistate complete active space second-order perturbation theory ; magnetic circular dichroism ; perimeter model ; planar cyclooctatetraene Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000441133000012 EID SCOPUS 85047746279 DOI 10.1002/poc.3854 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2019
Počet záznamů: 1