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The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study

Publié dansJournal of physical organic chemistry, vol. 18, no. 11, p. 1099-1106
Date de publication2005
Résumé

The gas-phase electronic spectra of 2-(2-hydroxybenzoyl)pyrrole and 2-(2-methoxybenzoyl)pyrrole have been determined using multiconfigurational perturbation theory (CASPT2). Solvatochromic spectral shifts for these molecules have been measured in cyclohexane and methanol and the electrostatic components of these shifts have been estimated using the vertical electrostatic model (VEM 4.2) developed for the configuration interaction with single excitations model implemented with the intermediate neglect of differential overlap Hamiltonian (CIS/INDO/S2). Comparison between theory and experiment and an interpretation of the main spectral differences between the two substituted pyrroles and their solvation are presented.

Mots-clés
  • Electronic spectra
  • Solvatochromic shift
  • Benzoylpyrrole
  • CASPT2
  • VEM
  • CIS/INDO/S2
Groupe de recherche
Citation (format ISO)
GHIGO, Giovanni et al. The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study. In: Journal of physical organic chemistry, 2005, vol. 18, n° 11, p. 1099–1106. doi: 10.1002/poc.972
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Article (Published version)
accessLevelPublic
Identifiants
ISSN du journal0894-3230
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Création02/10/2009 15:19:24
Première validation02/10/2009 15:19:24
Heure de mise à jour14/03/2023 15:15:51
Changement de statut14/03/2023 15:15:51
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