Modelling solute–solvent interactions in VCD spectra analysis with the micro-solvation approach

Abstract

Strong solute–solvent interactions can affect VCD spectral signatures in various ways. In this perspective, we discuss the micro-solvation approach to simulate the solvent effects.

Mechanistic Study on the Effect of Solvents on Polymorphic Transformation of Aripiprazole by Solvent Property Parameters and Molecular Dynamics Simulation

“…Since solute–solvent interactions can strongly influence the conformations of the solute in solution, and the conformations of the solute in solution are one of the most important factors affecting the polymorphism of the product, the conformations of the APZ molecules in 15 different solvents were investigated. − First, a search for conformations of the APZ molecules was carried out using Molclus with an energy threshold of 7 kcal/mol . Fifty-one different conformations were obtained after several rounds of optimization and de-emphasis and ranked in the descending order of stability, and the results are shown in Figure S3.…”

Vibrational circular dichroism spectra of proline in water at different pH values

“…While solute–solvent interactions with organic solvents occasionally need to be considered explicitly in the computational analysis, their modelling is somewhat straightforward as ACN-d 3 and DMSO-d 6 only act as hydrogen bond acceptors. 2 Even methanol, which can act as both a donor and an acceptor, can easily be modelled as its interactions are typically weak. Water, however, is a strong donor and acceptor, forming tightly bound solvation shells around solutes.…”

Vibrational Circular Dichroism of a Chiral Triplet Nitrene Investigated Under Matrix‐Isolation Conditions in Parahydrogen

“…[1] It measures the difference in the absorbance of left-and right-circularly polarized light by vibrational transitions and, as vibrational excitations typically involve larger parts of a molecule and not only isolated chromophores, VCD spectroscopy is typically very sensitive to conformational changes and intermolecular interactions. In solution phase studies, this sensitivity has extensively been exploited for studies on solute-solvent interactions, [2] and structural preferences of asymmetric catalysts, [3] supramolecular systems, [4] and biomolecules. [5] The matrix isolation (MI) technique of sample preparation involves the co-deposition of inert host gases with guest molecules at cryogenic temperatures (e. g., 10-20 K for argon).…”