We present an implementation of the polarizable continuum model for the calculation of solvent effects on electronic circular dichroism spectra. The computational model used is density functional theory in the length-gauge formulation, and gauge-origin independence is ensured through the use of London atomic orbitals. Results of calculations carried out for methyloxirane and bicyclic ketones, camphor, norcamphor, norbornenone, and fenchone are presented, and the theoretically obtained solvent effects are compared with experimental observations
Polarizable continuum model study of solvent effects on electron circular dichroism parameters / Pecul, M.; Marchesan, D.; Ruud, K.; Coriani, Sonia. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122:(2005), pp. 024106-1-024106-9. [10.1063/1.1829046]
Polarizable continuum model study of solvent effects on electron circular dichroism parameters
CORIANI, Sonia
2005-01-01
Abstract
We present an implementation of the polarizable continuum model for the calculation of solvent effects on electronic circular dichroism spectra. The computational model used is density functional theory in the length-gauge formulation, and gauge-origin independence is ensured through the use of London atomic orbitals. Results of calculations carried out for methyloxirane and bicyclic ketones, camphor, norcamphor, norbornenone, and fenchone are presented, and the theoretically obtained solvent effects are compared with experimental observationsPubblicazioni consigliate
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