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Massuyeau F, Faulques E, Latouche C, et al. New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Phys Chem Chem Phys. 2016;18(28):19378-85doi: 10.1039/c6cp02787c.
Massuyeau, F., Faulques, E., Latouche, C., & Barone, V. (2016). New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Physical chemistry chemical physics : PCCP, 18(28), 19378-85. https://doi.org/10.1039/c6cp02787c
Massuyeau, Florian, et al. "New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches." Physical chemistry chemical physics : PCCP vol. 18,28 (2016): 19378-85. doi: https://doi.org/10.1039/c6cp02787c
Massuyeau F, Faulques E, Latouche C, Barone V. New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Phys Chem Chem Phys. 2016 Jul 28;18(28):19378-85. doi: 10.1039/c6cp02787c. Epub 2016 Jul 04. PMID: 27373560.
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Phys Chem Chem Phys. 2016 Jul 28;18(28):19378-85. doi: 10.1039/c6cp02787c. Epub 2016 Jul 04.

New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches.

Physical chemistry chemical physics : PCCP

Florian Massuyeau, Eric Faulques, Camille Latouche, Vincenzo Barone

Affiliations

  1. Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes cedex 3, France. [email protected] [email protected].

PMID: 27373560 DOI: 10.1039/c6cp02787c

Abstract

The structure, spectroscopic parameters and optical properties of stilbene have been investigated by a computational protocol including suitable treatment of anharmonic contributions together with new experimental results. A full reproduction of the 500-3500 cm(-1) IR spectrum has been possible using the VPT2 approach and new insights are provided in the 6000 cm(-1) region where typical signatures have been characterized as a set of overtones and combination bands. Vibrational contributions to electronic transitions have been taken into account to simulate the optical (absorption and emission) properties of stilbene. Spectra simulated by employing the state-of-the-art Adiabatic Hessian model coupled to global hybrid functionals are in remarkable agreement with their experimental counterparts and the inclusion of Herzberg-Teller contributions further improves the results with respect to those delivered by the basic Franck-Condon model.

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