Number of the records: 1
Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons
- 1.
SYSNO ASEP 0483851 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons Author(s) Kaminský, Jakub (UOCHB-X) RID, ORCID
Chalupský, Jakub (UOCHB-X) RID, ORCID
Štěpánek, P. (FI)
Kříž, Jan (UOCHB-X)
Bouř, Petr (UOCHB-X) RID, ORCIDSource Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 121, č. 47 (2017), s. 9064-9073Number of pages 10 s. Language eng - English Country US - United States Keywords magnetic circular dichroism ; polycyclic aromatic hydrocarbons ; DFT Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA15-19143S GA ČR - Czech Science Foundation (CSF) GA16-05935S GA ČR - Czech Science Foundation (CSF) GA16-00270S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 UT WOS 000417228800006 EID SCOPUS 85036612087 DOI 10.1021/acs.jpca.7b10120 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2018
Number of the records: 1