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A theoretical study on vibronic spectra and photo conversation process of protonated naphthalenes
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China..
2018 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 205, p. 520-527Article in journal (Refereed) Published
Abstract [en]

The equilibrium structures and vibrational frequencies of the ground state and several singlet low-lying excited states of alpha-and beta-protonated naphthalenes (alpha-and beta-HN+) have been studied by time -dependent density -functional theory (TD-DFT). Within the Franck -Condon approximation, vibronic absorption spectra of alpha-HN+ and beta-HN+, together with the vibronic emission spectrum of alpha-HN+, have been calculated. The obtained good agreement between the theoretical and experimental spectra enables to correctly assign vibronic features in both absorption and emission spectra. Moreover, the non -radiative deactivation pathway from the low-lying excite states to the ground state in alpha-HN+ and beta-HN+, as well as the photo-induce proton transfer pathway, are investigated at the CASPT2/CASSCF/6-31G* level. Our study is helpful for understanding the photochemical behavior of these important polycyclic aromatic hydrocarbon molecules.

Place, publisher, year, edition, pages
Pergamon Press, 2018. Vol. 205, p. 520-527
Keywords [en]
Vibronic spectra, Photo conversation, Theoretical study, Protonated naphthalenes
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-235992DOI: 10.1016/j.saa.2018.07.074ISI: 000445713600061PubMedID: 30071500Scopus ID: 2-s2.0-85050638025OAI: oai:DiVA.org:kth-235992DiVA, id: diva2:1255755
Funder
Swedish Research Council
Note

QC 20181015

Available from: 2018-10-15 Created: 2018-10-15 Last updated: 2019-01-18Bibliographically approved
In thesis
1. Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
Open this publication in new window or tab >>Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Polycyclic aromatic molecules are of great interest owing to their many important applications in chemistry and have therefore been the focus of investigations for over half a century with spectroscopic techniques. This thesis is devoted to the modeling of vibrationally resolved optical spectra of polycyclic aromatic molecules. The general goal is to demonstrate the importance of nuclear motion on the electronic spectra and provide reliable spectral assignments and spectral fingerprints to distinguish different molecular isomers that are often not possible to be identified by experiments alone. In this thesis, four sets of polycyclic aromatic molecules have been systematically studied by using quantum chemistry methods. The simulated vibronic spectra are in good agreement with their experimental counterparts, which enables to provide correct reassignments for the electronic spectra.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2019. p. 59
Series
TRITA-CBH-FOU ; 2019:4
Keywords
Theoretical study, optical spectra, vibronic effect, polycyclic aromatic molecules
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-241360 (URN)978-91-7873-077-3 (ISBN)
Public defence
2019-02-22, FP41, Roslagstullsbacken 33, våningsplan 4,, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20190118

Available from: 2019-01-18 Created: 2019-01-18 Last updated: 2019-01-21Bibliographically approved

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