Results 11 to 20 of about 56,095 (275)
Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity
Molecules, 2021 Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups.
Shridhar R. Gadre +2 more
doaj +1 more source
Gas phase hydration, bond dissociation enthalpies, and acidity of aldehydes: A CBS-Q//B3, G4MP2, and G4 theoretical study of substituent effects [PDF]
, 2010 CBS-Q//B3, G4MP2, and G4 composite method calculations were used to estimate gas phase standard state (298.15 K, 1 atm) free energies of hydration (Δ~hydr~G°~(g)~), hydration equilibrium constants (log K~hydr,(g)~), bond dissociation ...
Kaya Forest, Sierra Rayne
core +2 more sources
Bulletin of the Chemical Society of Ethiopia, 2014 Some aryl-aryl 1H pyrazoles have been synthesised by cyclization of aryl chalcones and hydrazine hydrate in the presence of SOCl2. The yields of the pyrazoles are more than 85%.
K. Ranganathan +5 more
doaj +1 more source
Synthesis, spectral correlation and insect antifeedant activities of some 2-benzimidazole chalcones
Journal of Saudi Chemical Society, 2016 Some substituted styryl 2-benzimidazole ketones have been synthesised by fly-ash:H2SO4 catalysed aldol condensation of 2-benzimidazole methyl ketone and various substituted benzaldehydes in microwave oven. The yields of these chalcones are more than 70%.
P. Janaki, K.G. Sekar, G. Thirunarayanan
doaj +1 more source
Kinetics and mechanism of the conversion of cyclobutenones to vinylketens [PDF]
, 1976 The structure–rate relationships for the electrocyclic ring opening of phenylated and alkylated cyclobutenones to vinylketens, though not fully understood, resemble those which are observed in cyclobutene ring ...
Huisgen, Rolf, Mayr, Herbert
core +1 more source
Journal of Chemical Information and Modeling, 2023 Substituents modulate reactions, but are commonly described using proxies to their true properties. Substituent descriptors from the Quantum Theory of Atoms in Molecules are related here to these proxies, which have historically had chemically intuitable effects.
Kevin M. Lefrancois-Gagnon +1 more
openaire +2 more sources
Orbital: The Electronic Journal of Chemistry, 2020 The present work reports kinetic study of the reaction of benzofuroxan and its derivatives with 2-acetylthiophene. Hammett equation was used to determine the rate of the reaction and substituent effect. Specifically, chloro, nitro and methyl substituted
Intisar Salih Ahmed, Damra Elhaj Mustafa
doaj +3 more sources
Equilibrium constants and protonation site for N-methylbenzenesulfonamides
Beilstein Journal of Organic Chemistry, 2011 The protonation equilibria of four substituted N-methylbenzenesulfonamides, X-MBS: X = 4-MeO (3a), 4-Me (3b), 4-Cl (3c) and 4-NO2 (3d), in aqueous sulfuric acid were studied at 25 °C by UV–vis spectroscopy.
José A. Moreira +3 more
doaj +1 more source
Kinetics of the reaction of 5-substituted orotic acids with diazodiphenylmethane [PDF]
Journal of the Serbian Chemical Society, 2004 Rate konstants for the reaction of eight 5-substituted orotic acids with diazodiphenylmethane (DDM) in dimethylformamide (DMF) were determined at 30 ºC by the known spectrophotometricmethod.
Jovanović Bratislav Ž. +2 more
doaj +3 more sources
Microsomal superoxide anion production and NADPH-oxidation in a series of 22 aziridinylbenzoquinones [PDF]
, 1989 Several 2,5-bis(1-aziridinyl)-1,4-benzoquinones (BABQs) can be activated to alkylating species by reduction of the quinone moiety. On the other hand, cytotoxicity of these compounds can be induced by redox cycling.
Koster, Andries Sj. +3 more
core +3 more sources