In this work, we present a quantum-mechanical study of the optical rotation (OR) of model systems representing glucose prototypes with one and two chiral centers. The ONIOM method is used to evaluate the property and to analyze its local or global character. Different ONIOM partitions are tested and compared to better appreciate differences and similarities between mono- and bichiral prototypes. The local versus global character of OR is investigated and compared to other properties such as energies and nuclear magnetic shieldings, which have been deeply studied in previous applications of the ONIOM method.

The Optical Rotation of Glucose Prototypes: A Local or a Global Property?

MENNUCCI, BENEDETTA
2007

Abstract

In this work, we present a quantum-mechanical study of the optical rotation (OR) of model systems representing glucose prototypes with one and two chiral centers. The ONIOM method is used to evaluate the property and to analyze its local or global character. Different ONIOM partitions are tested and compared to better appreciate differences and similarities between mono- and bichiral prototypes. The local versus global character of OR is investigated and compared to other properties such as energies and nuclear magnetic shieldings, which have been deeply studied in previous applications of the ONIOM method.
C. O., DA SILVA; Mennucci, Benedetta
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/115334
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