http://www.cnr.it/ontology/cnr/individuo/prodotto/ID39352
Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista)
- Type
- Label
- Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (literal)
- Anno
- 2005-01-01T00:00:00+01:00 (literal)
- Alternative label
Cappelli, C.; Monti, S.; Rizzo, A. (2005)
Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline
in International journal of quantum chemistry
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Cappelli, C.; Monti, S.; Rizzo, A. (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- (1) Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, via G. Moruzzi 1, loc. S. Cataldo, I-56124 Pisa, Italy (literal)
- Titolo
- Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (literal)
- Abstract
- The infrared and vibrational circular dichroism of proline in water solution are investigated ab initio employing density functional theory and the integral equation formalism (IEF) version of the polarizable continuum model (PCM). Three solvent models are exploited to evaluate solvent effects in the 1000 2000 cm 1 frequency range: a pure implicit continuum approach, a pure explicit model (limited to three solvent molecules), and a combined speci c/continuum approach. Effects on spectra arising from different protonation states (neutral, zwitterionic, cationic, and anionic) are analyzed. (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
