Good computational practice in the assignment of absolute configurations by TDDFT calculations of ECD spectra
Quantum‐mechanical calculations of chiroptical properties have rapidly become the most
popular method for assigning absolute configurations (AC) of organic compounds, including …
popular method for assigning absolute configurations (AC) of organic compounds, including …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
ECD cotton effect approximated by the Gaussian curve and other methods
PJ Stephens, N Harada - Chirality: The Pharmacological …, 2010 - Wiley Online Library
To determine the absolute configuration of chiral compounds, theoretical calculations of
ECD spectra have been extensively carried out, where the shape of component CD Cotton …
ECD spectra have been extensively carried out, where the shape of component CD Cotton …
General time dependent approach to vibronic spectroscopy including Franck–Condon, Herzberg–Teller, and Duschinsky effects
An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra
from first principles is presented for the computation of one-photon electronic spectra …
from first principles is presented for the computation of one-photon electronic spectra …
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational …
A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
Ab initio calculation of molecular chiroptical properties
TD Crawford - Theoretical Chemistry Accounts, 2006 - Springer
This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
Determination of absolute configuration of natural products: theoretical calculation of electronic circular dichroism as a tool
Determination of absolute configuration (AC) is one of the most challenging features in the
structure elucidation of chiral natural products, especially those with complex structures …
structure elucidation of chiral natural products, especially those with complex structures …
[BOOK][B] Chiroptical spectroscopy: fundamentals and applications
PL Polavarapu - 2016 - taylorfrancis.com
This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …
General approach to compute vibrationally resolved one-photon electronic spectra
An effective time-independent approach to compute vibrationally resolved optical spectra
from first principles is generalized toward the computation of one-photon electronic spectra …
from first principles is generalized toward the computation of one-photon electronic spectra …
Density functional methods for excited states: equilibrium structure and electronic spectra
Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …
state electronic structure calculations in quantum chemistry and solid state physics …