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1. the implementation of anharmonic vCd rotational strengths going beyond the
double harmonic approximation have been reported [111–113]. this allows the
rotational strengths to be calculated not only for fundamental transitions but also
for overtones and combination bands.
2. the simulations of vCd and RoA spectra for large molecules, especially for
biomolecules, provide a wealth of data. to simplify the interpretation of the
calculated vibrational spectra of such molecules and to understand the structure-spectra relationship, a methodology for extracting the so-called localised vibrations has been recently developed [114]. these localised modes are
more appropriate than normal modes for the analysis of spectra of proteins and
polypeptides.
3. the deepened description of the solvent effects can be found in [115–120]. this
important issue is discussesd in more details below.
Scheme 3 the general Scheme of calculations of chiroptical vCd and RoA spectra
starting
structure
force field
ATP, AAT tensors
force field
, G', A tensors
α
conformers
3D optimized
conformers
VCD spectrum
VROA spectrum
VROA spectrum
VCD spectrum
optimization
molecular
dynamics
spectra calculation
for each conformer
Boltzmann
averaging
environment