10 research outputs found
Convenient one-step Synthesis of Substituted Pyrano[2,3-c]isoquinoline (2-amino-4H-chromenes) via three Component Reaction between Alkyl isocyanides and Dialkyl Acetylenedicarboxylate in the presence of 3-Hydroxyisoquinoline
The reactive intermediate generated by the addition of alkyl isocyanides to dialkyl acetylenedicarboxylate are trapped by 3-hydroxyisoquinoline to produce highly functionalized 4H-chromenes in 83-92% yields
A three-component synthesis of functionalized ketenimines by the reaction of alkyl isocyanides and dialkyl acetylenedicarboxylates in the presence of 2-quinolinol
The 1:1 reactive intermediates generated by the addition of alkyl isocyanides to dialkyl acetylenedicarboxylates were trapped by 2-quinolinol to yield highly functionalized ketenimines and, in some cases, minor amounts of 1-azabuta-1,3-dienes
An efficient synthesis of dialkyl 2-((alkylimino)methylene)-3-(2-methyl-4-oxoquinolin-1(4<i>H</i>)-yl)succinate through three component reaction of alkyl isocyanides, dialkylacetylenedicarboxylate and 2-methyl-4-hydroxyquinoline
1232-1235The 1:1 reactive
intermediates generated by the addition of alkyl isocyanides to
dialkylacetylenedicarboxylatesare trapped by 2-methyl-4-hydroxyquinoline to
yield highly functionalized ketenimines
Computational investigation of the solvent and temperature effects on the tautomerization of 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1H, 5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile
617-622This research examines the effects of solvent polarity and temperature on the tautomerization of 7-amino-1,3-dioxo-2,
5-diphenyl-2,3-dihydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile at CAM-B3LYP/6-311G (d,p) level of
theory. The selected solvents are n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects
have been examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable
continuum model (CPCM). The solvent effects have been explored on the energy barrier, frontier orbitals energies,
and HOMO-LUMO gap. Dependencies of thermodynamic parameters (G andH) on the dielectric constants of
solvents have also been tested. Specifically, the temperature dependencies of the thermodynamics parameters have been
studied within 100-1000 K range. The rate constant of the tautomerism reaction is computed from 300 to 1200 K, in the
gas phase
Computational investigation of the solvent and temperature effects on the tautomerization of 7-amino-1,3-dioxo-2,5-diphenyl-2,3-dihydro-1H, 5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile
This research examines the effects of solvent polarity and temperature on the tautomerization of 7-amino-1,3-dioxo-2, 5-diphenyl-2,3-dihydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents are n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects have been examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects have been explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (DG andDH) on the dielectric constants of solvents have also been tested. Specifically, the temperature dependencies of the thermodynamics parameters have been studied within 100-1000 K range. The rate constant of the tautomerism reaction is computed from 300 to 1200 K, in the gas phase