Experimental (FT-IR, FT-Raman and UV–Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate

Solid-State and Solution-State Coordination Chemistry of Lanthanide(III) Complexes with (Pyrazol-1-yl)acetic Acid

“…The C–O symmetric and asymmetric stretching modes are observed at 1300 and 1174 cm –1 for the free ligand, which shifted to lower frequencies of 1288 and 1166 cm –1 upon coordination with La(III). The weak peak at 1367 cm –1 in the free ligand can be assigned as either pyrazole ring stretching mode or δ(C–OH) bending mode, which shifts to lower frequency at 1331 cm –1 with increased intensity in 1 . Similar peak shifts and intensity changes have been reported for the lanthanide complexes with 3,5-pyrazoledicarboxylic acid .…”

“…The weak peak at 1367 cm −1 in the free ligand can be assigned as either pyrazole ring stretching mode or δ(C−OH) bending mode, which shifts to lower frequency at 1331 cm −1 with increased intensity in 1. 41 Similar peak shifts and intensity changes have been reported for the lanthanide complexes with 3,5-pyrazoledicarboxylic acid. 42 Medium-strong to strong peaks at 1406 and 1098 cm −1 in the free ligand are due to the pyrazole ring stretching modes.…”

A metal–organic framework-supported dinuclear iron catalyst for hydroboration of carbonyl compounds

“…8 The Raman spectra of FICN-7 show aromatic C–C and C–N stretching peaks at 1267, 1516, and 1599 cm −1 . 54 These peaks exhibited a blue shift of 10–20 cm −1 in FICN-7-Fe 1 (Cl) and FICN-7-Fe 2 (Cl) , indicating the successful coordination of Fe on the aromatic skeleton of FICN-7 (Fig. 2e).…”

“…8 The Raman spectra of FICN-7 show aromatic C-C and C-N stretching peaks at 1267, 1516, and 1599 cm −1 . 54 These peaks exhibited a blue shift of 10-20 cm −1 in FICN-7-Fe 1 (Cl) and FICN-7-…”

Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives: DFT and molecular docking approaches

“… 22 In addition, a series of ( Z )-2-(4-nitrophenyl)-3-(1-phenyl-4,5-dihydro-1 H -pyrazol-3-yl)acrylonitrile and ( E )-3-(4-nitrostyryl)-1-phenyl-4,5-dihydro-1 H -pyrazole compounds have been found to have several electron accepting groups attached and to show high NLO responses dependent on functionalization of the pyrazoline derivatives. 23 The compounds 1- N -phenyl-3(3,4-dichlorophenyl)-5-phenyl-2-pyrazoline, 24 diethyl-1 H -pyrazole-3,5-dicarboxylate and 4-(4-bromophenyl)-1-tert-butyl-3-methyl-1 H -pyrazol-5-amine 25 have been studied with experimental and density functional theory (DFT) methods and found to have promising NLO properties.…”