Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model

As a companion study to the overview of the methods recently implemented in the polarizable continuum model (PCM) for the calculation of molecular pro perties in condensed media, we present a homogeneous set of results regardi ng electric and vibrational components of dipole (hyper)polarizabilities, n uclear magnetic shieldings, and vibrational circular dichroism (VCD) spectr a. The attention is mainly focused on some molecules, all of formula C5H7NO , which contain the same donor and acceptor groups but have different struc tures. The analysis of medium effects on these and some other related molec ules is here centered on water as solvent. Different computational approach es are exploited: CPHF and SOS for (hyper)polarizabilities, GIAO and LORG f or magnetic shieldings, and GIAO also for VCD spectra. (C) 1999 John Wiley & Sons, Inc.