Spectroscopic, DFT studies and electronic properties of novel functionalized bis-1,3,4-thiadiazoles
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Papers"
DOI: 10.1007/s11696-019-00833-7
Abstract: We report the characterization of novel derivatives of bis-1,3,4-thiadiazoles. The investigated derivatives were characterized using UV‒Vis and FTIR spectroscopic techniques. In addition to spectroscopic analyses, DFT calculations were utilized to predict the chemical and drug-like… read more here.
Keywords: studies electronic; dft studies; bis thiadiazoles; electronic properties ... See more keywords
Synthesis, spectroscopic and DFT studies of copper(I) complexes inserting the electron-donating groups into pyridine-imidazole ligands vis an acetylide linker
Sign Up to like & getrecommendations! Published in 2019 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2019.119155
Abstract: Abstract The three Cu(I) complexes [Cu(POP)(N^N)]PF6, N^N = 2-(1H-imidazol-2-yl)-5-(p-tolylethynyl)pyridine (P1), 2-(1H-imidazol-2-yl)-5-((4-methoxyphenyl)ethynyl)pyridine (P2), 4-((6-(1H-imidazol-2-yl)pyridin-3-yl)ethynyl)-N,N-diphenylaniline (P3), were prepared and characterized. The different electron-donating groups such as methylphenyl, methoxyphenyl, and diphenylamine substituents were functionalized onto the pyridine ring part of… read more here.
Keywords: synthesis spectroscopic; donating groups; acetylide linker; spectroscopic dft ... See more keywords
Structure, tautomerism, spectroscopic and DFT study of o-vanillin derived Schiff bases containing thiophene ring
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.03.120
Abstract: Fil: Rodriguez, Maria Rosa. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - La Plata. Centro de Quimica Inorganica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas.… read more here.
Keywords: structure tautomerism; spectroscopic dft; dft study; structure ... See more keywords
Spectroscopic and DFT Characterization of a Highly Reactive Nonheme FeV-Oxo Intermediate.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b11400
Abstract: The reaction of [(PyNMe3)FeII(CF3SO3)2], 1, with excess peracetic acid at -40 °C generates a highly reactive intermediate, 2b(PAA), that has the fastest rate to date for oxidizing cyclohexane by a nonheme iron species. It exhibits… read more here.
Keywords: meo pynme3; highly reactive; spectroscopic dft; fev ... See more keywords