Vibrational circular dichroism spectroscopy of chiral molecular crystals: insights from theory
S Jähnigen - Angewandte Chemie International Edition, 2023 - Wiley Online Library
Chirality is a curious phenomenon that appears in various forms. While the concept of
molecular (RS‐) chirality is ubiquitous in chemistry, there are also more intricate forms of …
molecular (RS‐) chirality is ubiquitous in chemistry, there are also more intricate forms of …
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …
characterization of molecules and materials. Spectroscopic signatures retrieved in …
Theory of vibrational circular dichroism
PJ Stephens - The Journal of Physical Chemistry, 1985 - ACS Publications
The prediction of the rotational strength of an excitation of a chiral molecule requires the
calculation of the transition moments of the electric and magnetic dipole moment operators …
calculation of the transition moments of the electric and magnetic dipole moment operators …
Vibrational circular dichroism
Vibrational circular dichroism (VCD) has been observedin the fundamental CH, OH, and NH
stretching bands of a number of chiral molecules in the liquid phase. VCD spectra are …
stretching bands of a number of chiral molecules in the liquid phase. VCD spectra are …
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach - Chirality: The Pharmacological, Biological, and …, 2009 - Wiley Online Library
This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …
properties for optically active molecules. The formalism covers electronic and vibrational CD …
[책][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 …
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler, J Autschbach - Chemical reviews, 2005 - ACS Publications
It is customary1 to analyze a chemical process as a series of several elementary reaction
steps. In every elementary step, a transformation takes place from one minimum on the …
steps. In every elementary step, a transformation takes place from one minimum on the …
Infrared and Raman vibrational optical activity: theoretical and experimental aspects
LA Nafie - Annual Review of Physical Chemistry, 1997 - annualreviews.org
▪ Abstract Advances in the field of vibrational optical activity (VOA) are reviewed over the
past decade. Topics are surveyed with an emphasis on the theoretical and instrumental …
past decade. Topics are surveyed with an emphasis on the theoretical and instrumental …
Vibrational optical activity: From discovery and development to future challenges
LA Nafie - Chirality, 2020 - Wiley Online Library
Vibrational optical activity (VOA) consisting of infrared vibrational circular dichroism (VCD)
and vibrational Raman optical activity (ROA) was predicted, discovered, and confirmed …
and vibrational Raman optical activity (ROA) was predicted, discovered, and confirmed …
How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State
Abstract Solid‐State Vibrational Circular Dichroism (VCD) can be used to determine the
absolute structure of chiral crystals, but its interpretation remains a challenge in modern …
absolute structure of chiral crystals, but its interpretation remains a challenge in modern …