Recent advances in the use of vibrational chiroptical spectroscopic methods for stereochemical characterization of natural products
Covering: 2000 to 2014 This review covers conformational and configurational assignments
in natural product molecules using chiroptical spectroscopy reported over the last 15 years …
in natural product molecules using chiroptical spectroscopy reported over the last 15 years …
Optical rotation: recent advances in determining the absolute configuration
PL Polavarapu - Chirality, 2002 - Wiley Online Library
The field of optical rotations is currently undergoing a renaissance, which is a direct result of
the advances in quantum mechanics and the availability of faster desktop computers. In the …
the advances in quantum mechanics and the availability of faster desktop computers. In the …
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
PJ Stephens, FJ Devlin, CF Chabalowski… - The Journal of …, 1994 - ACS Publications
The unpolarized absorption and circular dichroism spectra of the fundamental vibrational
transitions of the chiral molecule 4-methyl-2-oxetanone are calculated ab initio. Harmonic …
transitions of the chiral molecule 4-methyl-2-oxetanone are calculated ab initio. Harmonic …
Calculation of magnetic response properties using a continuous set of gauge transformations
TA Keith, RFW Bader - Chemical physics letters, 1993 - Elsevier
A new method is described for the calculation of the magnetic susceptibility and nuclear
magnetic shielding tensors using a separate gauge origin for each point in space to …
magnetic shielding tensors using a separate gauge origin for each point in space to …
Ab initio vibrational Raman and Raman optical activity spectra
PL Polavarapu - Journal of Physical Chemistry, 1990 - ACS Publications
Introduction The development of quantummechanical methods for vibra-tional Raman
spectral predictions can be divided into four different stages. In the early days of Raman …
spectral predictions can be divided into four different stages. In the early days of Raman …
Origin of attraction and directionality of the π/π interaction: model chemistry calculations of benzene dimer interaction
S Tsuzuki, K Honda, T Uchimaru… - Journal of the …, 2002 - ACS Publications
A model chemistry for the evaluation of intermolecular interaction between aromatic
molecules (AIMI Model) has been developed. The CCSD (T) interaction energy at the basis …
molecules (AIMI Model) has been developed. The CCSD (T) interaction energy at the basis …
Distributed multipole analysis: methods and applications
AJ Stone, M Alderton - Molecular Physics, 1985 - Taylor & Francis
The conventional multipole expansion gives a description of electrostatic interactions which
is only useful at long distances. Distributed multipole analysis gives a description which is …
is only useful at long distances. Distributed multipole analysis gives a description which is …
The water dipole moment in water clusters
The average dipole moment of a water molecule in the condensed phase is enhanced by
around 40 percent relative to that of an isolated monomer. This enhancement results from …
around 40 percent relative to that of an isolated monomer. This enhancement results from …
Consistent treatment of inter‐and intramolecular polarization in molecular mechanics calculations
A protocol is described for the treatment of molecular polarization in force field calculations.
The resulting model is consistent in that both inter‐and intramolecular polarization are …
The resulting model is consistent in that both inter‐and intramolecular polarization are …
Calculation of magnetic response properties using atoms in molecules
TA Keith, RFW Bader - Chemical physics letters, 1992 - Elsevier
A new method (IGAIM—individual gauges for atoms in molecules) is presented for relatively
accurate ab initio calculations of molecular magnetic response properties. The current …
accurate ab initio calculations of molecular magnetic response properties. The current …