Calculation of the optical rotatory dispersion of solvated alanine by means of the perturbed matrix method

M. D'Abramo^a, M. Aschi^b, A. Di Nola^a, A. Amadei^c

a Dipartimento di Chimica, Universita` di Roma 'La Sapienza' P.le Aldo Moro 5, 00185 Roma, Italy

b Dipartimento di Chimica, Ingegneria Chimica e Materiali Universi ta` degli studi via Vetoio, 67010, L'Aquila, Italy

c Dipartimento di Scienze e Tecnologie Chimiche Universita` di Roma 'Tor Vergata' via Della Ricerca Scientifica 1 IT-00133 Roma, Italy

FULL TEXT

Received 4 November 2004; revised 28 December 2004

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.