Isotopic effects in the exited state of anthranilic acid deuterated in various positions in substituent groups : supersonic-jet LIF spectroscopy and CC2 ab initio study

2015
journal article
article
dc.abstract.enLaser induced fluorescence (LIF) excitation spectra for the S0 → S1 transition of anthranilic acid molecules deuterated in the substituent groups stimulated us to investigate the quantitative relations concerning isotopic effects in vibrational spectroscopy of polyatomic molecules. We introduce interpretation of the isotopic shifts for vibrational frequencies in terms of the Cartesian displacements of substituted atoms. We apply the rotation matrix between normal coordinates of the pristine molecule and the isotopically substituted molecule (an analogon to the Dushinsky matrix) as a useful tool for investigation of isotopic effects in vibrationally resolved spectra. The assignments of vibrational bands present in the LIF spectra was compared with the computed vibrational frequencies for the molecules in the electronically excited state. The above was computed using ab initio approximate Coupled-Clusters singles and doubles method (CC2) with a series of correlation consistent basis sets as well as Density Functional Theory with Time Dependent Perturbation approach (TD-DFT).pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.affiliationWydział Chemii : Zakład Chemii Fizycznej i Elektrochemiipl
dc.contributor.authorKolek, Przemysław - 129002 pl
dc.contributor.authorAndrzejak, Marcin - 127132 pl
dc.contributor.authorNajbar, Jan - 130867 pl
dc.contributor.authorOstrowska-Kopeć, Małgorzatapl
dc.contributor.authorPiotrowska, Izabelapl
dc.date.accessioned2015-06-26T14:21:01Z
dc.date.available2015-06-26T14:21:01Z
dc.date.issued2015pl
dc.description.admin[AU] Kolek, Przemysław [SAP11016723]pl
dc.description.admin[AB] Najbar, Jan [SAP11004099] 50000141pl
dc.description.physical46-58pl
dc.description.volume450-451pl
dc.identifier.doi10.1016/j.chemphys.2015.02.005pl
dc.identifier.eissn1873-4421pl
dc.identifier.issn0301-0104pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/10537
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titleIsotopic effects in the $S_1$ exited state of anthranilic acid deuterated in various positions in substituent groups : supersonic-jet LIF spectroscopy and CC2 ab initio studypl
dc.title.journalChemical Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
Laser induced fluorescence (LIF) excitation spectra for the S0 → S1 transition of anthranilic acid molecules deuterated in the substituent groups stimulated us to investigate the quantitative relations concerning isotopic effects in vibrational spectroscopy of polyatomic molecules. We introduce interpretation of the isotopic shifts for vibrational frequencies in terms of the Cartesian displacements of substituted atoms. We apply the rotation matrix between normal coordinates of the pristine molecule and the isotopically substituted molecule (an analogon to the Dushinsky matrix) as a useful tool for investigation of isotopic effects in vibrationally resolved spectra. The assignments of vibrational bands present in the LIF spectra was compared with the computed vibrational frequencies for the molecules in the electronically excited state. The above was computed using ab initio approximate Coupled-Clusters singles and doubles method (CC2) with a series of correlation consistent basis sets as well as Density Functional Theory with Time Dependent Perturbation approach (TD-DFT).
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.affiliationpl
Wydział Chemii : Zakład Chemii Fizycznej i Elektrochemii
dc.contributor.authorpl
Kolek, Przemysław - 129002
dc.contributor.authorpl
Andrzejak, Marcin - 127132
dc.contributor.authorpl
Najbar, Jan - 130867
dc.contributor.authorpl
Ostrowska-Kopeć, Małgorzata
dc.contributor.authorpl
Piotrowska, Izabela
dc.date.accessioned
2015-06-26T14:21:01Z
dc.date.available
2015-06-26T14:21:01Z
dc.date.issuedpl
2015
dc.description.adminpl
[AU] Kolek, Przemysław [SAP11016723]
dc.description.adminpl
[AB] Najbar, Jan [SAP11004099] 50000141
dc.description.physicalpl
46-58
dc.description.volumepl
450-451
dc.identifier.doipl
10.1016/j.chemphys.2015.02.005
dc.identifier.eissnpl
1873-4421
dc.identifier.issnpl
0301-0104
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/10537
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
bez licencji
dc.subtypepl
Article
dc.titlepl
Isotopic effects in the $S_1$ exited state of anthranilic acid deuterated in various positions in substituent groups : supersonic-jet LIF spectroscopy and CC2 ab initio study
dc.title.journalpl
Chemical Physics
dc.typepl
JournalArticle
dspace.entity.type
Publication

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