The zwitterionic form of aqueous l-alanine is chosen as a benchmark for the theoretical evaluation of the optical rotatory dispersion (ORD) in solution, as provided by a simple application of the perturbed matrix method (PMM). Results show the applicability of this procedure, suggesting that its use might provide a general theoretical-computational tool for describing, at atomic-molecular level, the optical activity of a molecule in a complex environment. © 2005 Elsevier B.V. All rights reserved.

Calculation of the Optical Rotatory Dispersion of solvated alanine by means of the Perturbed Matrix Method / D'Abramo, Marco; Aschi, Massimiliano; DI NOLA, Alfredo; Amadei, Andrea. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 402:4-6(2005), pp. 559-563. [10.1016/j.cplett.2004.12.105]

Calculation of the Optical Rotatory Dispersion of solvated alanine by means of the Perturbed Matrix Method

D'ABRAMO, Marco;ASCHI, Massimiliano;DI NOLA, Alfredo;AMADEI, andrea
2005

Abstract

The zwitterionic form of aqueous l-alanine is chosen as a benchmark for the theoretical evaluation of the optical rotatory dispersion (ORD) in solution, as provided by a simple application of the perturbed matrix method (PMM). Results show the applicability of this procedure, suggesting that its use might provide a general theoretical-computational tool for describing, at atomic-molecular level, the optical activity of a molecule in a complex environment. © 2005 Elsevier B.V. All rights reserved.
2005
01 Pubblicazione su rivista::01a Articolo in rivista
Calculation of the Optical Rotatory Dispersion of solvated alanine by means of the Perturbed Matrix Method / D'Abramo, Marco; Aschi, Massimiliano; DI NOLA, Alfredo; Amadei, Andrea. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 402:4-6(2005), pp. 559-563. [10.1016/j.cplett.2004.12.105]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/19324
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