Fluorescent (pyrazolyl acetoxime)Zn II complexes: Synthetic, structural, and photophysical studies

Bolotin, Dmitrii S.; Il’in, Mikhail V.; Kolesnikov, Ilya E.; Suslonov, Vitalii V.; Novozhilov, Yuri; Ronzhina, Oksana; Krasavin, Mikhail; Boyarskiy, Vadim P.; Koen, Renier; Roodt, Andreas

doi:10.1016/j.ica.2016.10.008

Cited by 3 publications

(1 citation statement)

References 25 publications

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“…It has been found that they exhibit various biological activities that are often related to low toxicity and increase a great amount of beneficial influences on human health. Therefore, they have attracted wide interest for decades owing to their diverse biological properties such as insecticidal [1], acaricidal [2], antitumor [3][4][5], fungicidal [6], antiviral [7,8], antibacterial [9][10][11], COX inhibitory [12], and fluorescent [13,14] properties.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Zhou

Zheng²,

Yan

et al. 2017

Journal of Chemistry

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The crystal structure of ethyl 1-(2-(hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate has been determined by Xray single crystal diffraction. The crystal of the title compound is the monoclinic space group P2/c with unit cell parameters of = 8.634(2)Å, = 9.616(2)Å, = 22.190(3)Å, = 99.265(2) ∘ , = 1818.3(4)Å 3 , and = 4. The dihedral angles formed by the planes of the central pyrazole ring and the adjacent benzene rings are 73.60(7) ∘ and 3.55(7) ∘ , respectively. The combination of the weak intermolecular C-H⋅ ⋅ ⋅ O and N-H⋅ ⋅ ⋅ O hydrogen-bonding interactions stabilizes the crystal packing. The geometries of its Z and E isomers and the corresponding transition state (TS), as well as the dimer of its Z isomer, are optimized using the B3LYP hybrid functional coupled with def-TZVP triple-zeta polarized basis set. The bond angles and bond lengths of the optimized structure of Z dimer are very consistent with those of its single crystal parameters. Double-hybrid functional PWPB95-D3 in combination with very highly accurate basis set def2-QZVP is employed to evaluate accurate energy of each isomer and TS. The calculated equilibrium constant between Z and E isomers corresponds to the [Z]/[E] ratio of 4.29. Mulliken atomic charges and electrostatic potential (ESP) on molecular van der Waals (vdW) surface are calculated in order to study and predict the intermolecular interactions. The molecular total energies and frontier orbital analysis are also discussed.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Zhou

Zheng²,

Yan

et al. 2017

Journal of Chemistry

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Photoluminescent properties of three lanthanide compounds of formulae LnCl3(diphenyl((5-phenyl-1H-pyrazol-3-yl)methyl)phosphine oxide)2, Ln = Sm, Eu and Tb: X-ray structural, emission and vibrational spectroscopies, DFT and thermogravimetric studies

Maass

Wilharm

Luck

et al. 2018

Inorganica Chimica Acta

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Solid-state fluorescent 1,2,4-triazole zinc(II) complexes: Self-organization via bifurcated (N H)2⋯Cl contacts

Yunusova

Novikov

Khoroshilova

et al. 2020

Inorganica Chimica Acta

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Fluorescent (pyrazolyl acetoxime)Zn II complexes: Synthetic, structural, and photophysical studies

Cited by 3 publications

References 25 publications

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Photoluminescent properties of three lanthanide compounds of formulae LnCl3(diphenyl((5-phenyl-1H-pyrazol-3-yl)methyl)phosphine oxide)2, Ln = Sm, Eu and Tb: X-ray structural, emission and vibrational spectroscopies, DFT and thermogravimetric studies

Solid-state fluorescent 1,2,4-triazole zinc(II) complexes: Self-organization via bifurcated (N H)2⋯Cl contacts

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Fluorescent (pyrazolyl acetoxime)Zn II complexes: Synthetic, structural, and photophysical studies

Cited by 3 publications

References 25 publications

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Photoluminescent properties of three lanthanide compounds of formulae LnCl3(diphenyl((5-phenyl-1H-pyrazol-3-yl)methyl)phosphine oxide)2, Ln = Sm, Eu and Tb: X-ray structural, emission and vibrational spectroscopies, DFT and thermogravimetric studies

Solid-state fluorescent 1,2,4-triazole zinc(II) complexes: Self-organization via bifurcated (N H)2⋯Cl contacts

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Product

Resources

About

Photoluminescent properties of three lanthanide compounds of formulae LnCl3(diphenyl((5-phenyl-1H-pyrazol-3-yl)methyl)phosphine oxide)2, Ln = Sm, Eu and Tb: X-ray structural, emission and vibrational spectroscopies, DFT and thermogravimetric studies