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.
|Numero di pagine||8|
|Rivista||Journal of Physical Organic Chemistry|
|Stato di pubblicazione||Published - 2005|
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