4-(Tris(4-methyl-1H-pyrazol-1-yl)methyl)aniline

Autor:	Bradley B. Garrison, Joseph E. Duhamel, Nehemiah Antoine, Steven J. K. Symes, Kyle A. Grice, Colin D. McMillen, Jared A. Pienkos
Jazyk:	angličtina
Rok vydání:	2024
Předmět:	tris(pyrazolyl)methane ligand C–F activation crystallography polymorphs DFT Inorganic chemistry QD146-197
Zdroj:	Molbank, Vol 2024, Iss 2, p M1823 (2024)
Druh dokumentu:	article
ISSN:	1422-8599
DOI:	10.3390/M1823
Popis:	4-(tris(4-methyl-1H-pyrazol-1-yl)methyl)aniline was prepared in a 63% yield utilizing a C–F activation strategy from a mixture of 4-(trifluoromethyl)aniline, 4-methylpyrazole, and KOH in dimethylsulfoxide (DMSO). The identity of the product was confirmed by nuclear magnetic resonance spectroscopy, infrared spectroscopy, mass spectrometry, and single-crystal analysis. An analysis of crystals grown from the layering method (CH2Cl2/acetone/pentane) indicated two distinct polymorphs of the title compound. Moreover, density functional theory calculations utilizing the MN15L density functional and the def2-TZVP basis set indicated that 4-(tris(4-methyl-1H-pyrazol-1-yl)methyl)aniline forms with similar energetics to the previously reported unmethylated analog.
Databáze:	Directory of Open Access Journals
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