Issue 5, 2010
From the journal:

Physical Chemistry Chemical Physics

Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical

Vincenzo Barone,*a   Julien Bloino*ab  and  Malgorzata Biczysko*b  

* Corresponding authors

a Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy
E-mail: vincenzo.barone@sns.it, julien.bloino@sns.it

b Dipartimento di Chimica “Paolo Corradini” and CR-INSTM Village, Università di Napoli “Federico II”, Complesso Univ. Monte S. Angelo, via Cintia, 80126 Napoli, Italy
E-mail: malgorzata.biczysko@unina.it

Abstract

The DFT/N07D computational model has been applied to the study of molecular structure, vibrational frequencies and hyperfine coupling constants of vinyl radical in the ground electronic state, taking into account vibrational effects beyond harmonic approximation. Moreover, the TD-DFT/N07D approach has been applied to the study of structures and properties of the title radical in excited electronic states. Vertical and adiabatic electronic excitation energies have been computed and the vibrationally resolved one photon absorption spectrum of the Ã2A′′←[X with combining tilde]2A1 electronic transition has been simulated. Computational results have been compared with the available experimental data and theoretical studies at the coupled-cluster and MRCI levels, showing remarkable accuracy of the TD-DFT/DFT//N07D model. This finding paves the route toward reliable studies of magnetic, vibrational and electronic properties for quite large unstable open-shell species of current biological and/or technological interest in their ground and excited electronic states.

Graphical abstract: Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical

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Article information

DOI
https://doi.org/10.1039/B915246F
Article type
Paper
Submitted
28 Jul 2009
Accepted
05 Nov 2009
First published
04 Dec 2009

Phys. Chem. Chem. Phys., 2010,12, 1092-1101

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Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical

V. Barone, J. Bloino and M. Biczysko, Phys. Chem. Chem. Phys., 2010, 12, 1092 DOI: 10.1039/B915246F

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