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Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons

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, ORCID}
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 121, č. 47 (2017), s. 9064-9073
Number 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 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2018

Number of the records: 1