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Title

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

Authors
Ghigo, Giovanni
Ciofalo, Maurizio
La Manna, Gianfranco
Cramer, Christopher J.
Published in Journal of Physical Organic Chemistry. 2005, vol. 18, no. 11, p. 1099-1106
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 spectraSolvatochromic shiftBenzoylpyrroleCASPT2VEMCIS/INDO/S2
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Research group Groupe Gagliardi
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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. https://archive-ouverte.unige.ch/unige:3653

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Deposited on : 2009-10-02

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