Scientific article
OA Policy
English

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

Published inJournal of physical organic chemistry, vol. 18, no. 11, p. 1099-1106
Publication date2005
Abstract

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.

Keywords
  • Electronic spectra
  • Solvatochromic shift
  • Benzoylpyrrole
  • CASPT2
  • VEM
  • CIS/INDO/S2
Research groups
Citation (ISO format)
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
Main files (1)
Article (Published version)
accessLevelPublic
Identifiers
ISSN of the journal0894-3230
594views
305downloads

Technical informations

Creation02/10/2009 15:19:24
First validation02/10/2009 15:19:24
Update time14/03/2023 15:15:51
Status update14/03/2023 15:15:51
Last indexation05/10/2024 17:13:15
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack