화학공학소재연구정보센터
Chemical Physics Letters, Vol.402, No.4-6, 559-563, 2005
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. (C) 2005 Elsevier B.V. All rights reserved.