As a companion study to the overview of the methods recently implemented in the polarizable continuum model ŽPCM. for the calculation of molecular properties in condensed media, we present a homogeneous set of results regarding electric and vibrational components of dipole Žhyper.polarizabilities, nuclear magnetic shieldings, and vibrational circular dichroism ŽVCD. spectra. The attention is mainly focused on some molecules, all of formula C5H7NO, which contain the same donor and acceptor groups but have different structures. The analysis of medium effects on these and some other related molecules is here centered on water as solvent. Different computational approaches are exploited: CPHF and SOS for Žhyper.polarizabilities, GIAO and LORG for magnetic shieldings, and GIAO also for VCD spectra.
Medium Effects on the Properties of Chemical Systems: Electric and Magnetic Response of donor-acceptor systems within the Polarizable Continuum Model
MENNUCCI, BENEDETTA;TOMASI, IACOPO
1999
Abstract
As a companion study to the overview of the methods recently implemented in the polarizable continuum model ŽPCM. for the calculation of molecular properties in condensed media, we present a homogeneous set of results regarding electric and vibrational components of dipole Žhyper.polarizabilities, nuclear magnetic shieldings, and vibrational circular dichroism ŽVCD. spectra. The attention is mainly focused on some molecules, all of formula C5H7NO, which contain the same donor and acceptor groups but have different structures. The analysis of medium effects on these and some other related molecules is here centered on water as solvent. Different computational approaches are exploited: CPHF and SOS for Žhyper.polarizabilities, GIAO and LORG for magnetic shieldings, and GIAO also for VCD spectra.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
