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 …

Vibrational spectroscopy by means of first‐principles molecular dynamics simulations

E Ditler, S Luber - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
Vibrational spectroscopy is one of the most important experimental techniques for the
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 …

Vibrational circular dichroism

LA Nafie, TA Keiderling… - Journal of the American …, 1976 - ACS Publications
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 …

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 …

[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 …

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 …

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 …

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 …

How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State

S Jähnigen, K Le Barbu‐Debus… - Angewandte Chemie …, 2023 - Wiley Online Library
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 …