Browsing Makale Koleksiyonu by Subject "Pyrazole"
Now showing items 1-7 of 7
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Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores
(Elsevier Science BV, 2018)The target compound 3-(3-(4-chlorobenzoyl)-1-phenyl-1H-pyrazole-5-carbonyl)-7-methoxy-2H-chromen-2-one was characterized by FT-IR, Laser-Raman, NMR chemical shift, UV-Vis. and single-crystal X-Ray diffraction spectroscopic ... -
N-(alpha-Amidoalkyl)benzotriazole-mediated synthesis of beta '-amido beta-diketones: a general synthetic protocol for N-[beta-(3,5-di and 1,3,5-trisubstituted pyrazol-4-yl)alkyl] amides
(Pergamon-Elsevier Science LTD, 2009)Various beta '-amido-beta-diketones were first synthesized with N-(alpha-amidoalkyl)benzotriazole-mediated amidoalkylation of 1,3-diketones in moderate yields. These intermediates undergo rapid condensation with hydrazines ... -
Prediction of the acidities of organic bases in aqueous solution using AM1 COSMO solvation model
(Elsevier Science BV, 2000)Potentially tautomeric pyrazole-3-ones were studied, in order to predict their tautomeric equilibrium constants and pK(a) values, using the semiempirical AM1 COSMO solvation model at the SCF level in aqueous solution. Syn ... -
Spectroscopic (FT-IR, Laser-Raman and NMR) and conformational analysis on novel pyrazole beta-keto ester compound
(Elsevier Science BV, 2018)Our goal in this study is to submit a comprehensive theoretical study of novel compound. Therefore, we perused and analyzed the experimental (real form) and theoretical (gas form) vibrational frequencies for the most stable ... -
A study on the pyrazoles: tautomerism, conformation, acidity, and basicity by means of AM1 semiempirical method in the gas and aqueous solution
(Elsevier Science BV, 1999)A comprehensive theoretical study of some pyrazolones and their fixed model compounds is presented. The tautomeric equilibrium and acidity constants of these compounds have been investigated both in the gas and aqueous ... -
Synthesis, characterization, and reactivity of ruthenium(II) complexes containing eta(6)-arene-eta(1)-pyrazole ligands
(Pergamon-Elsevier Science LTD, 2012)New ruthenium(II) complexes containing eta(6)-arene-eta(1)-pyrazole ligands were synthesized and characterized by elemental analysis and spectroscopic methods. In addition, the molecular structure of di-chloro-3,5-dimeth ... -
Synthesis, spectroscopic and theoretical studies of ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate butanol solvate
(Pergamon-Elsevier Science LTD, 2014)We have synthesized ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate (2) by the reaction of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonyl chloride (1), ammonium ...