Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine

Abstract

The sterically hindered nitroxyl radical TEMPO is co-expanded with its hydroxylamine TEMPO-H in a supersonic jet and probed by FTIR spectroscopy. One major and one minor conformation of the 1:1...

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

“…In analyzing molecule recognition processes such as drug-receptor and enzyme-substrate interactions, the electrostatic potential V(r) is critical [51,52]. molecular electrostatic potential (MEP) and ED are closely intertwined, with MEP being a valuable tool for identifying regions suitable for electrophilic and nucleophilic reactions and hydrogen bond interactions [53].…”

Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy

“…7 Once the non-reactive solvation by hydrogen bridges is well characterised, reactive processes such as hydrogen atom transfer to the nitroxyl radicals can also be modeled more accurately. 8,9 In the absence of microwave structure investigations of such non-reactive mono- or oligosolvates, 10,11 infrared spectroscopy can contribute to a better understanding of the direct solvation environment, 12 if low temperature is achieved and further solvent molecules can be eliminated. This is the realm of either matrix isolation 13,14 (including superfluid He nanomatrices 15 ) or supersonic jet expansion techniques.…”