Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye

Authors

  • Dr. Na Lin,

    1. State Key Laboratory of Crystal Materials, Shandong University, 250100 Jinan, Shandong (China)
    2. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, 9037 Tromsø (Norway)
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  • Prof. Yi Luo,

    1. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, 10691 Stockholm (Sweden)
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  • Prof. Kenneth Ruud,

    1. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, 9037 Tromsø (Norway)
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  • Prof. Xian Zhao,

    1. State Key Laboratory of Crystal Materials, Shandong University, 250100 Jinan, Shandong (China)
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  • Dr. Fabrizio Santoro,

    Corresponding author
    1. Consiglio Nazionale delle Ricerche—CNR, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), UoS di Pisa, Area della Ricerca, 56124 Pisa (Italy), Fax: (+39) 050-315-2555
    • Consiglio Nazionale delle Ricerche—CNR, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), UoS di Pisa, Area della Ricerca, 56124 Pisa (Italy), Fax: (+39) 050-315-2555
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  • Dr. Antonio Rizzo

    Corresponding author
    1. Consiglio Nazionale delle Ricerche—CNR, Istituto per i Processi Chimico-Fisici (IPCF-CNR), UoS di Pisa, Area della Ricerca, 56124 Pisa (Italy), Fax: (+39) 050-315 2442
    • Consiglio Nazionale delle Ricerche—CNR, Istituto per i Processi Chimico-Fisici (IPCF-CNR), UoS di Pisa, Area della Ricerca, 56124 Pisa (Italy), Fax: (+39) 050-315 2442
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Abstract

A theoretical study of a dioxaborine heterocyclic compound in solution provides a case study for an analysis of the effects induced by the so-called Herzberg–Teller (HT) vibronic coupling on the one- (OPA) and two-photon absorption (TPA) spectra. For TPA, the HT vibronic coupling induces differences in the shapes of the absorption band. The study highlights the importance of vibronic coupling as a potentially important mechanism in absorption spectroscopy, able to explain differences in the OPA/TPA spectra.

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