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 …

This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …

The accumulation of proline (Pro) and overproduction of reactive oxygen species (ROS) by
plants exposed to stress is well-documented. In vitro assays show that enzyme inactivation …

First‐principles calculations of electronic circular dichroism (ECD) are widely used to
determine absolute configurations of chiral molecules. In addition, ECD is a sensitive probe …

Solvent effects on chiroptical properties and spectroscopies can be huge, and affect not only
the absolute value but the sign of molecular chiroptical responses. Therefore, the definition …

Methodology to calculate electronic chiroptical properties from time-dependent density
functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic …

We review the theory of the lowest-order manifestations of natural optical activity: optical
rotation (OR) and electronic circular dichroism (ECD), and discuss the applications of …

A formula for an anisotropic dissymmetry factor g evaluating the chiroptical response of
orientationally fixed molecules is derived. Incorporating zeroth-and first-order multipole …

In this paper, both Hartree− Fock (HF) and density functional theory (DFT) methods have
been used to make ab initio calculations of the optical rotatory power of selected molecules …

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