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

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.