Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (Articolo in rivista)

Type
Label
  • Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Alternative label
  • Lin, N.; Santoro, F.; Rizzo, A.; Luo, Y.; Zhao, X.; Barone V. (2009)
    Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Lin, N.; Santoro, F.; Rizzo, A.; Luo, Y.; Zhao, X.; Barone V. (literal)
Pagina inizio
  • 4198 (literal)
Pagina fine
  • 4207 (literal)
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  • 113 (literal)
Rivista
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  • 10 (literal)
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  • 16 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • N. L., Y. L.: Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden, N. L., X. Z.:Institute of Crystal Materials, Shandong UniVersity, 250100 Jinan, Shandong, People’s Republic of China A. R., F. S., V. B.: Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche (IPCF-CNR), Area della Ricerca, Via G. Moruzzi 1, I-56124 Pisa, Italy (literal)
Titolo
  • Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (literal)
Abstract
  • A harmonic adiabatic approach in combination with density functional response theory for computing two photon vibronically resolved circular dichroism spectra of chiral molecules is presented. It includes both Franck-Condon and Herzberg-Teller contributions and it takes fully into account frequency changes and Duschinsky effects. Model calculations have been performed for two dominant conformers of (R)-(+)-3-methylcyclopentanone in the gas phase. It is found that the Herzberg-Teller contribution can introduce a sign change in two-photon circular dichroism of a single excited electronic state of a conformer. The change survives after Boltzmann averaging, and it might be amenable to experimental verification. Interesting interference effects between Franck-Condon and Herzberg-Teller contributions are revealed and analyzed in detail. Results obtained within the more approximate and less computationally intensive linear coupling vibronic model are also given for comparison. (literal)
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