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Article: Resonance Raman spectroscopy and density functional theory calculation study of photodecay dynamics of tetra(4-carboxyphenyl) porphyrin

TitleResonance Raman spectroscopy and density functional theory calculation study of photodecay dynamics of tetra(4-carboxyphenyl) porphyrin
Authors
KeywordsPorphyrin
Molecular models
Raman spectrometry
Quantum theory
Spectrum analysis, Raman
Issue Date2011
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
Citation
Physical Chemistry Chemical Physics, 2011, v. 13 n. 21, p. 10183-10190 How to Cite?
AbstractThe 397.9 nm, 416.0 nm and 435.7 nm resonance Raman spectra were acquired for meso-tetrakis(4-carboxyphenyl)porphyrin (TCPP) in tetrahydrofuran solution, and the Raman effect of relaxation dynamics was analyzed according to Herzberg-Teller (vibronic coupling) contributions. Density functional calculations were done to help the elucidation of the Soret (B x and B y-band) electronic transitions and the corresponding photo relaxation dynamics of TCPP. The spectra indicate that the Franck-Condon region photo relaxation dynamics upon S 0 → S 4 electronic transition are predominantly along the totally symmetric C m-ph stretch and Porphin ring breath stretch, and simultaneously along the asymmetric ν(C m-Phenyl) + δ(N-H) and ν(C α-C m-C α) as + def (pyr) vibrational relaxation processes. The excited state structural dynamics of TCPP determined from the resonance Raman spectra show that the internal conversion between the B y and B x electronic states occurs in tens of femtoseconds, and the electronic relaxation dynamics were firstly interpreted taking into account the time-dependent wave packet theory and Herzberg-Teller (vibronic coupling) contributions. © 2011 the Owner Societies.
Persistent Identifierhttp://hdl.handle.net/10722/138982
ISSN
2015 Impact Factor: 4.449
2015 SCImago Journal Rankings: 1.836
ISI Accession Number ID
Funding AgencyGrant Number
NSFC20703038
National Basic Research Program of China2007CB815203
NSFZY407245
Funding Information:

This work was supported by grants from NSFC (No. 20703038), the National Basic Research Program of China (2007CB815203) and NSFZ (No. Y407245).

References

 

DC FieldValueLanguage
dc.contributor.authorWan, Jen_HK
dc.contributor.authorWang, Hen_HK
dc.contributor.authorWu, Zen_HK
dc.contributor.authorShun, YCen_HK
dc.contributor.authorZheng, Xen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2011-09-23T05:43:37Z-
dc.date.available2011-09-23T05:43:37Z-
dc.date.issued2011en_HK
dc.identifier.citationPhysical Chemistry Chemical Physics, 2011, v. 13 n. 21, p. 10183-10190en_HK
dc.identifier.issn1463-9076en_HK
dc.identifier.urihttp://hdl.handle.net/10722/138982-
dc.description.abstractThe 397.9 nm, 416.0 nm and 435.7 nm resonance Raman spectra were acquired for meso-tetrakis(4-carboxyphenyl)porphyrin (TCPP) in tetrahydrofuran solution, and the Raman effect of relaxation dynamics was analyzed according to Herzberg-Teller (vibronic coupling) contributions. Density functional calculations were done to help the elucidation of the Soret (B x and B y-band) electronic transitions and the corresponding photo relaxation dynamics of TCPP. The spectra indicate that the Franck-Condon region photo relaxation dynamics upon S 0 → S 4 electronic transition are predominantly along the totally symmetric C m-ph stretch and Porphin ring breath stretch, and simultaneously along the asymmetric ν(C m-Phenyl) + δ(N-H) and ν(C α-C m-C α) as + def (pyr) vibrational relaxation processes. The excited state structural dynamics of TCPP determined from the resonance Raman spectra show that the internal conversion between the B y and B x electronic states occurs in tens of femtoseconds, and the electronic relaxation dynamics were firstly interpreted taking into account the time-dependent wave packet theory and Herzberg-Teller (vibronic coupling) contributions. © 2011 the Owner Societies.en_HK
dc.languageengen_US
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccpen_HK
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_HK
dc.subjectPorphyrin-
dc.subjectMolecular models-
dc.subjectRaman spectrometry-
dc.subjectQuantum theory-
dc.subjectSpectrum analysis, Raman-
dc.titleResonance Raman spectroscopy and density functional theory calculation study of photodecay dynamics of tetra(4-carboxyphenyl) porphyrinen_HK
dc.typeArticleen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1039/c0cp02933een_HK
dc.identifier.pmid21503331-
dc.identifier.scopuseid_2-s2.0-79957450990en_HK
dc.identifier.hkuros194355en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-79957450990&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume13en_HK
dc.identifier.issue21en_HK
dc.identifier.spage10183en_HK
dc.identifier.epage10190en_HK
dc.identifier.isiWOS:000290732000030-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridWan, J=12752369200en_HK
dc.identifier.scopusauthoridWang, H=7501744689en_HK
dc.identifier.scopusauthoridWu, Z=36668063300en_HK
dc.identifier.scopusauthoridShun, YC=50961581700en_HK
dc.identifier.scopusauthoridZheng, X=7404090253en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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