The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study
| Autor: | Giovanni Ghigo, Christopher J. Cramer, Maurizio Ciofalo, Laura Gagliardi, Gianfranco La Manna |
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| Přispěvatelé: | GHIGO, G, CIOFALO, M, GAGLIARDI, L, LA MANNA, G, CRAMER, CJ |
| Rok vydání: | 2005 |
| Předmět: |
Cyclohexane
CASPT2 benzoylpyrrole solvatochromic shift Electronic spectra Spectral line chemistry.chemical_compound symbols.namesake Computational chemistry Benzoylpyrrole Molecule Physical and Theoretical Chemistry CIS/INDO/S2 Pyrrole Chemistry Organic Chemistry Solvatochromism Solvation Configuration interaction Solvatochromic shift Settore CHIM/08 - Chimica Farmaceutica electronic spectra VEM ddc:540 symbols Hamiltonian (quantum mechanics) |
| Zdroj: | Journal of Physical Organic Chemistry, Vol. 18, No 11 (2005) pp. 1099-1106 |
| ISSN: | 1099-1395 0894-3230 |
| Popis: | 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/ |
| Databáze: | OpenAIRE |
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