6533b82ffe1ef96bd1295165

RESEARCH PRODUCT

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

Giovanni GhigoChristopher J. CramerMaurizio CiofaloLaura GagliardiGianfranco La Manna

subject

CyclohexaneCASPT2benzoylpyrrolesolvatochromic shiftElectronic spectraSpectral linechemistry.chemical_compoundsymbols.namesakeComputational chemistryBenzoylpyrroleMoleculePhysical and Theoretical ChemistryCIS/INDO/S2PyrroleChemistryOrganic ChemistrySolvatochromismSolvationConfiguration interactionSolvatochromic shiftSettore CHIM/08 - Chimica Farmaceuticaelectronic spectraVEMddc:540symbolsHamiltonian (quantum mechanics)

description

The gas-phase electronic spectra of 2-(2 0 -hydroxybenzoyl)pyrrole and 2-(2 0 -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. Copyright # 2005 John Wiley & Sons, Ltd. Supplementary electronic material for this paper is available in Wiley Interscience at http://www.interscience. wiley.com/jpages/0894-3230/suppmat/

yearjournalcountryeditionlanguage
2005-01-01Journal of Physical Organic Chemistry
https://doi.org/10.1002/poc.972