Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2244-x
Abstract: This computational study assessed 11 density functionals related to Def2TZVP basis sets, namely CAM-B3LYP, LC-$$\omega $$ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, $$\omega $$ωB97, $$\omega $$ωB97X, and $$\omega $$ωB97XD, and the SMD solvation model for… read more here.
Keywords: study; density; local chemical; chemical ... See more keywords
Exchange Phenomena in the Electron Paramagnetic Resonance Spectra of the Nitroxyl and Trityl Radicals: Multifunctional Spectroscopy and Imaging of Local Chemical Microenvironment.
Sign Up to like & getrecommendations! Published in 2017 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.6b03796
Abstract: This Feature overviews the basic principles of using stable organic radicals involved in reversible exchange processes as functional paramagnetic probes. We demonstrate that these probes in combination with electron paramagnetic resonance (EPR)-based spectroscopy and imaging… read more here.
Keywords: paramagnetic resonance; electron paramagnetic; spectroscopy imaging; local chemical ... See more keywords