Ab-initio study of the magneto-optical rotation of diastereoisomers (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Ab-initio study of the magneto-optical rotation of diastereoisomers (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Kula, M.; Cappelli, C.; Coriani, S.; Rizzo A. (2008)
  Ab-initio study of the magneto-optical rotation of diastereoisomers
  in ChemPhysChem (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Kula, M.; Cappelli, C.; Coriani, S.; Rizzo A. (literal)

Pagina inizio

• 462 (literal)

Pagina fine

• 469 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 9 (literal)

Rivista

• ChemPhysChem (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• A. R.: Istituto per i Processi Chimico-Fisici, Consiglio Nazionale delle Ricerche Via G. Moruzzi 1, loc. San Cataldo, 56124 Pisa (Italy) M. K.: Theoretical Chemistry, Royal Institute of Technology AlbaNova, 106 91 Stockholm (Sweden) C. C.: Dipartimento di Chimica e Chimica Industriale Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy) S. C.: Dipartimento di Scienze Chimiche, Università degli Studi di Trieste Via L. Giorgieri 1, 34127 Trieste (Italy) and Centre for Theoretical and Computational Chemistry University of Oslo, P.O.Box 1033 Blindern, 0315 Oslo (Norway) (literal)

Titolo

• Ab-initio study of the magneto-optical rotation of diastereoisomers (literal)

Abstract

• Experimental studies on the natural optical activity and Faraday rotation of the three different stereoisomers of tartaric acid were reported recently by Ruchon et al. [Chem. Phys. Lett. 2005, 412, 411]. The authors noted that the Faraday rotation of the meso (R,S) system differed from those of the (S,S) and (R,R) enantiomers, and derived a simple dipole–dipole interaction model to describe what they claim to be a “new property”. We present the results of both density functional theory (DFT) and coupled cluster calculations for a structurally elementary model system composed of two chiral carbon atoms presenting three diastereoisomers (C2H2Cl2F2), as well as a detailed DFTstudy of the natural and magnetic-field-induced optical rotation of tartaric acid. The effects of electron correlation, basis set, and conformational flexibility are analyzed. It is found that the specific Faraday rotations of the chiral (R,R) and meso forms of tartaric acid (for lambda= 632.8 nm) differ by about 3%, a value which is quite close in magnitude—but of opposite sign—to that obtained with the simplified model proposed by Ruchon and co-workers (literal)

Prodotto di

• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (Modulo)
• Institute for chemical and physical processes (IPCF) (Istituto)

Autore CNR

• ANTONIO RIZZO (Unità di personale interno)

Incoming links:

Prodotto

• Institute for chemical and physical processes (IPCF) (Istituto)
• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (Modulo)

Autore CNR di

• ANTONIO RIZZO (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ChemPhysChem (Rivista)