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Medium effects on the properties of chemical systems: Electric and magnetic response of donor–acceptor systems within the polarizable continuum model
Author(s) -
Mennucci B.,
Cammi R.,
Tomasi J.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:4/5<767::aid-qua43>3.0.co;2-l
Subject(s) - polarizable continuum model , polarizability , chemistry , molecule , dipole , computational chemistry , spectral line , molecular physics , acceptor , vibrational circular dichroism , solvent effects , chemical physics , solvent , solvation , circular dichroism , physics , condensed matter physics , crystallography , quantum mechanics , organic chemistry
As a companion study to the overview of the methods recently implemented in the polarizable continuum model (PCM) for the calculation of molecular properties in condensed media, we present a homogeneous set of results regarding electric and vibrational components of dipole (hyper)polarizabilities, nuclear magnetic shieldings, and vibrational circular dichroism (VCD) spectra. The attention is mainly focused on some molecules, all of formula C 5 H 7 NO, 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 (hyper)polarizabilities, GIAO and LORG for magnetic shieldings, and GIAO also for VCD spectra. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 767–781, 1999