Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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: 2018-12-10Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records BETA

Li, JunfengLuo, Yi

Search in DiVA

By author/editor
Li, JunfengLuo, Yi
By organisation
Theoretical Chemistry and Biology
In the same journal
Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 14 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf