A DFT and QSAR study of the role of hydroxyl group, charge and unpaired-electron distribution in anthocyanidin radical stabilization and antioxidant activity
Sign Up to like & getrecommendations! Published in 2017 at "Medicinal Chemistry Research"
DOI: 10.1007/s00044-017-1964-0
Abstract: Density function theory study was conducted to examine the structure, planarity, and charge and unpaired electron delocalization of some anthocyanidins and monohydroxy flavylium ions as well as all their possible phenoxyl radicals. Bond dissociation energy… read more here.
Keywords: stabilization; bond; charge unpaired; unpaired electron ... See more keywords
Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals
Sign Up to like & getrecommendations! Published in 2020 at "Fuel"
DOI: 10.1016/j.fuel.2020.118491
Abstract: Abstract Recent advances in the soot studies have shown experimental evidences of π-radicals and cross-linked structures among the molecular constituents of just-nucleated soot particles. π-radicals could have an important role in particle nucleation by increasing… read more here.
Keywords: soot inception; energy; unpaired electron; aromatic radicals ... See more keywords
Single molecule magnet with an unpaired electron trapped between two lanthanide ions inside a fullerene
Sign Up to like & getrecommendations! Published in 2017 at "Nature Communications"
DOI: 10.1038/ncomms16098
Abstract: Increasing the temperature at which molecules behave as single-molecule magnets is a serious challenge in molecular magnetism. One of the ways to address this problem is to create the molecules with strongly coupled lanthanide ions.… read more here.
Keywords: single molecule; unpaired electron; electron trapped; dy2 c80 ... See more keywords
Delocalization of the Unpaired Electron in the Quercetin Radical: Comparison of Experimental ESR Data with DFT Calculations
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms21062033
Abstract: In the antioxidant activity of quercetin (Q), stabilization of the energy in the quercetin radical (Q•) by delocalization of the unpaired electron (UE) in Q• is pivotal. The aim of this study is to further… read more here.
Keywords: dft; delocalization; delocalization unpaired; unpaired electron ... See more keywords