http://www.cnr.it/ontology/cnr/individuo/prodotto/ID194289
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (Articolo in rivista)
- Type
- Label
- Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (Articolo in rivista) (literal)
- Anno
- 2012-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1021/ct2008473 (literal)
- Alternative label
Egidi, Franco; Barone, Vincenzo; Bloino, Julien; Cappelli, Chiara (2012)
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
in Journal of chemical theory and computation
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Egidi, Franco; Barone, Vincenzo; Bloino, Julien; Cappelli, Chiara (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa (Italy);
CNR, Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici, UOS di Pisa, Via G. Moruzzi, 1 I-56124, Pisa (Italy);
Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy and Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento, 35 I-56126 Pisa (Italy) (literal)
- Titolo
- Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (literal)
- Abstract
- We present a newly implemented methodology to evaluate vibrational contributions (harmonic and anharmonic) to the optical rotation of solvated systems described by means of the polarizable continuum model (PCM). Proper account of an incomplete solvation regime in the treatment of both the electronic property and the molecular vibrations is considered, as well as the inclusion of cavity field effects. In order to assess the quality of our approach, test calculations on (R)-methyloxirane in various solvents and (S)-N-acetylproline amide in cyclohexane and aqueous solution are presented. The comparison with experimental findings is also shown. (literal)
- Prodotto di
- Autore CNR
- Insieme di parole chiave
Incoming links:
- Prodotto
- Autore CNR di
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
- Insieme di parole chiave di