Julien Preat

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We report the calculation of the UV spectra of more than 40 substituted coumarins and chromones in solution. In particular, two solvent models are compared, the multipolar expansion model (NCM) developed in Nancy and the PCM scheme developed in Pisa and Napoli. All calculations are carried out at the NCM-TDPBE0/6-311G(2d,2p)//NCM-B3LYP/6-311G(2d,2p) and at(More)
Three different strategies have been followed to develop the torsional force-field parameters of the inter-ring dihedral angles for calix[4]arene-substituted poly(thiophene)s, a family of highly sensitive ion receptors. These procedures, which are based on the rotational profiles calculated using quantum mechanical methods, differ in the complexity of the(More)
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