Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies

Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies

Objectives. The paper is devoted to the crystal structure characterization of 5-methyl-2-phenyl4H-pyrazol-3-one (compound I) and 2-(4-chlorophenyl)-5-methyl-4H-pyrazol-3-one (compound II).Methods. Single-crystal X-ray diffraction studies and theoretical calculations: Density functional theory and qu...

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Bibliographic Details
Main Authors: N. S. Rukk, R. S. Shamsiev, D. V. Albov, S. N. Mudretsova
Format: Article
Language:Russian
Published: MIREA - Russian Technological University 2021-05-01
Series:Тонкие химические технологии
Subjects:
antipyrine and its derivatives
5-methyl-2-phenyl-4h-pyrazol-3-one
2-(4-chlorophenyl)- 5-methyl-4h-pyrazol-3-one
tautomers
hydrogen bonding
density functional theory (dft) and quantum theory of atoms in molecules (qtaim) calculations
crystal structure
Online Access:https://www.finechem-mirea.ru/jour/article/view/1696

Internet

https://www.finechem-mirea.ru/jour/article/view/1696

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