Počet záznamů: 1
Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons
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SYSNO ASEP 0483851 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons Tvůrce(i) Kaminský, Jakub (UOCHB-X) RID, ORCID
Chalupský, Jakub (UOCHB-X) RID, ORCID
Štěpánek, P. (FI)
Kříž, Jan (UOCHB-X)
Bouř, Petr (UOCHB-X) RID, ORCIDZdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 121, č. 47 (2017), s. 9064-9073Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova magnetic circular dichroism ; polycyclic aromatic hydrocarbons ; DFT Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA15-19143S GA ČR - Grantová agentura ČR GA16-05935S GA ČR - Grantová agentura ČR GA16-00270S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000417228800006 EID SCOPUS 85036612087 DOI 10.1021/acs.jpca.7b10120 Anotace Absorption and magnetic circular dichroism (MCD) spectroscopies are powerful and simple methods to discriminate among various compounds. Polycyclic aromatic hydrocarbons provide particularly strong signal, which, for example, facilitates their detection in the environment. However, interpretation of the spectra is often based on quantum-chemical simulations, providing a limited precision only. In the present work, we use time-dependent density functional theory and complete active space second-order perturbation theories to understand spectral features observed in a series of naphthalene, anthracene, phenanthrene, and three larger compounds. The electronic computations provided reasonable agreement with the experiment for the smaller molecules, while a large error persisted for the bigger ones. However, many discrepancies could be explained by vibrational splitting of the electronic transitions across the entire spectral range. Compared to plain absorption, MCD spectral bands and their vibrational splitting were more specific for each aromatic molecule. The computational tools allowing simulations of detailed vibrational features in the electronic spectra thus promise to open a qualitatively new chapter in the spectroscopy of aromatic compounds. 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 2018
Počet záznamů: 1