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

Maurizio Ciofalo, Giovanni Ghigo, Christopher J. Cramer, Gianfranco La Manna, Laura Gagliardi

Risultato della ricerca: Article

5 Citazioni (Scopus)

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 withsingle 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 thetwo substituted pyrroles and their solvation are presented.
Lingua originaleEnglish
pagine (da-a)1099-1106
Numero di pagine8
RivistaJournal of Physical Organic Chemistry
Volume18
Stato di pubblicazionePublished - 2005

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry

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