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Paper | Special issue | Vol 40, No. 1, 1995, pp.175-186
Published online, 1st January, 1970
DOI: 10.3987/COM-94-S6
■ The Conformation of Trispyrazolylmethanes: An Experimental and Theoretical Study

Rosa María Claramunt, Concepción López, Carles Jaime, Albert Virgili, Carlos Marco, and José Elguero

*Departamento de Química Orgánica y Biologiá, Faclutade de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain

Abstract

A combination of methods which include MM2 and MNDO calculations, nmr spectroscopy in the solid state (CPMAS) and in solution (1H, 13C, LSR, chiral solvents and NOE experiments), DSC and X-ray powder diffraction has been used to study the conformation of tris(pyrazol-1-yl)methanes and ethanes. It has been shown that tris(3,5-dimethylpyrazol-1-yl)methane (4) exists in two isolable isomers, the ABB and the BBB, whose interconversion by melting, crystallization and sublimation has been studied.