In the title compound, 2C10H14N4.3C6HF5O, one of the pentafluorophenol molecules resides on a mirror plane bisecting the O...F axis. The components aggregate by N-H...N, N-H...O and O-H...N hydrogen bonds involving equal disordering of the H atoms into molecular ensembles based on a 2:1 pyrazole-phenol cyclic pattern [O...N = 2.7768 (16) A and N...N = 2.859 (2) A], crosslinked into one-dimensional columns via hydrogen bonding between the outer pyrazole groups and additional pentafluorophenol molecules. The latter yields a 1:1 pyrazole-phenol catemer with alternating strong O-H...N [2.5975 (16) A] and weaker N-H...O [2.8719 (17) A] hydrogen bonds. This is the first reported molecular adduct of a pentafluorinated phenol and a nitrogen base, and suggests the utility of highly acidic phenols and pyrazoles for developing hydrogen-bonded cocrystals.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1107/S0108270108013632 | DOI Listing |
Dalton Trans
July 2024
Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education, School of Chemistry and Material Science Heilongjiang University, 74 Xuefu Road, Harbin 150080, P. R. China.
Two lanthanide complexes with formulae [Dy(L)(pentafluoro-PhO)] (1) and [Dy(L)(2,6-difluoro-PhO)](BPh) (2) (L = 2,14-dimethyl-3,6,10,13,19-pentaazabicyclo[13.3.1]nonadecal (19),2,13,15,17-pentaene) were structurally and magnetically characterized.
View Article and Find Full Text PDFJ Phys Chem A
November 2020
School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K.
The dynamics of photoinduced O-H bond fission in five fluorinated phenols (2-fluorophenol, 3-fluorophenol, 2,6-difluorophenol, 3,4,5-trifluorophenol, and pentafluorophenol) have been investigated by H Rydberg atom photofragment translational spectroscopy following excitation at many wavelengths in the range 220 ≤ λ ≤ 275 nm. The presence of multiple fluorine substituents reduces the efficiency of O-H bond fission (by tunneling) from the first excited (1ππ*) electronic state, whereas all bar the perfluorinated species undergo O-H bond fission when excited at shorter wavelengths (to the 2ππ* state). As in bare phenol, O-H bond fission is deduced to occur by non-adiabatic coupling at conical intersections between the photoprepared "bright" ππ* states and the 1πσ* potential energy surface.
View Article and Find Full Text PDFMolecules
September 2020
Department of Food Chemistry, National Institute of Chemistry, Ljubljana, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
We developed a simple and robust liquid chromatographic/mass spectrometric method (LC-MS) for the quantitative analysis of 10 sterols from the late part of cholesterol synthesis (zymosterol, dehydrolathosterol, 7-dehydrodesmosterol, desmosterol, zymostenol, lathosterol, FFMAS, TMAS, lanosterol, and dihydrolanosterol) from cultured human hepatocytes in a single chromatographic run using a pentafluorophenyl (PFP) stationary phase. The method also avails on a minimized sample preparation procedure in order to obtain a relatively high sample throughput. The method was validated on 10 sterol standards that were detected in a single chromatographic LC-MS run without derivatization.
View Article and Find Full Text PDFJ Phys Chem A
November 2019
Copenhagen Center for Atmospheric Research, Department of Chemistry , University of Copenhagen, 2100 Copenhagen Ø , Denmark.
Fourier transform infrared smog chamber techniques were used to study the kinetics and mechanisms of the reactions of Cl atoms and OH radicals with pentafluorophenol (CFOH) in 700 Torr total pressure of air or N diluent at 296 ± 2 K. Rate constants (OH + CFOH) = (6.88 ± 1.
View Article and Find Full Text PDFJ Chem Phys
February 2018
School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
We report multimode vibronic coupling of the energetically low-lying electronic states of phenol and pentafluorophenol in this article. First principles nuclear dynamics calculations are carried out to elucidate the optical absorption spectrum of both of the molecules. This is motivated by the recent experimental measurements [S.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!