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. (C) 2005 Elsevier B.V. All rights reserved.

D'Abramo, M., Aschi, M., Di Nola, A., & Amadei, A. (2005). Calculation of the optical rotatory dispersion of solvated alanine by means of the perturbed matrix method. CHEMICAL PHYSICS LETTERS, 402, 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

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. (C) 2005 Elsevier B.V. All rights reserved.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - Chimica Fisica
English
MOLECULAR-DYNAMICS SIMULATIONS; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-PROPERTIES; PRINCIPLES; ROTATION; WATER
5
D'Abramo, M., Aschi, M., Di Nola, A., & Amadei, A. (2005). Calculation of the optical rotatory dispersion of solvated alanine by means of the perturbed matrix method. CHEMICAL PHYSICS LETTERS, 402, 559-563 [10.1016/j.cplett.2004.12.105].
D'Abramo, M; Aschi, M; Di Nola, A; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/35261
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