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Ab initio study of the magneto-optical rotation of diastereoisomers
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2008 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 9, no 3, 462-469 p.Article in journal (Refereed) Published
Abstract [en]

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 DFT study 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 mesa 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.

Place, publisher, year, edition, pages
2008. Vol. 9, no 3, 462-469 p.
Keyword [en]
chirality, density functional calculations, magnetic properties, polarized spectroscopy, quantum chemistry
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-36265DOI: 10.1002/cphc.200700650ISI: 000253618500015ScopusID: 2-s2.0-40149085249OAI: diva2:430526
QC 20110711Available from: 2011-07-11 Created: 2011-07-11 Last updated: 2011-07-11Bibliographically approved

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