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First-principles study on vibrationallv resolved fluorescence of fused 5,15-(diphenyl)-10,20-(dibromo)porphyrin molecule
Yanshan Univ, Sch Sci, Key Lab Microstruct Mat Phys Hebei Prov, Qinhuangdao 066004, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
Yanshan Univ, Sch Sci, Key Lab Microstruct Mat Phys Hebei Prov, Qinhuangdao 066004, Peoples R China..
Yanshan Univ, Sch Sci, Key Lab Microstruct Mat Phys Hebei Prov, Qinhuangdao 066004, Peoples R China..
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2018 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, no 7, article id 074312Article in journal (Refereed) Published
Abstract [en]

The vibrationally resolved fluorescence spectrum of a narrow-line single-molecule transducer, fused 5,15-(diphenyl)-10,20-(dibromo)porphyrin (fused-H2P) molecule, has been calculated by time-dependent density functional theory with the inclusion of both Franck-Condon and Herzberg-Teller contributions. Analytical transition dipole derivatives are used for the calculations of Herzberg-Teller terms to eliminate the possible errors caused by numerical differentials. The performance of different exchange-correlation functionals including B3LYP, omega B97X-D, and M06-2X has been examined. The comparison with the high-resolution experimental emission spectrum indicates that all three functionals can satisfactorily describe the fluorescence spectral profile, while omega B97X-D and M06-2X give slightly better excitation energy than B3LYP. Detailed analysis shows that the fluorescence spectrum is dominated by the Franck-Condon contribution, while the Herzberg-Teller term contributes mostly to its low energy tail. It is found that the size of the basis set has limited influence on the fluorescence spectrum, and a standard 6-31G(d, p) basis set is adequate for the purpose. The substitution of terthiophene side chains is found to have minor effects on the fluorescence spectrum. Our study provides unambitious assignments for all the vibronic structures in the experimental spectrum.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2018. Vol. 149, no 7, article id 074312
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-235129DOI: 10.1063/1.5036618ISI: 000442425200056PubMedID: 30134706Scopus ID: 2-s2.0-85052501524OAI: oai:DiVA.org:kth-235129DiVA, id: diva2:1248831
Funder
Swedish Research Council
Note

QC 20180917

Available from: 2018-09-17 Created: 2018-09-17 Last updated: 2018-09-17Bibliographically approved

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