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EnglishThe 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.
Ghigo, G., Ciofalo, M., Gagliardi, L., LA MANNA, G., & Cramer, C. (2005). The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: A theoretical study. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 18(11), 1099-1106 [10.1002/poc.972].
| Data di pubblicazione: | 2005 | |
| Titolo: | The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: A theoretical study | |
| Autori: | ||
| Citazione: | Ghigo, G., Ciofalo, M., Gagliardi, L., LA MANNA, G., & Cramer, C. (2005). The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: A theoretical study. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 18(11), 1099-1106 [10.1002/poc.972]. | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/poc.972 | |
| 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. | |
| Settore Scientifico Disciplinare: | Settore CHIM/08 - Chimica Farmaceutica | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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http://hdl.handle.net/10447/22449
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