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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
