José Elguero

Abstract: The conformation of the TPT molecule has been analyzed using experimental and computational techniques. The solid-state molecular structure shows similar conformational features to those in the 2-pyrimidine and phenyl derivatives although a different pattern of bond angles in the triazine ring was observed. The AM1 calculations predicted two conformations of comparable stability (ΔE=1.8 kcal/mol) differing in the orientation of one pyrazole ring. While the minimum energy conformation corresponds to a model displayingC 3h symmetry (φ 1=φ 2=φ 3=0°), the other minimum (φ 1=φ 2=0°,φ 3=180°) is close to that observed in the solid state. The electron diffraction results are consistent with a planar or nearly planar conformation in agreement with the preceding studies.

TL;DR: A series of new N1-, N2- and N3-substituted 1,2,3-triazole derivatives has been synthesized by cycloaddition of butyltin azide with substituted alkynes followed by a N-alkylation reaction as discussed by the authors.

TL;DR: In this paper, the X-ray structure of 1-phenyl-3-methyl-4(1phenyl, 3-methyl, 4,1H-pyrazol-5-yl)-2H-3 -pyrazolin-5 -one1d has been determined.

TL;DR: In this article, a theoretical study of the inverse hydrogen bonds complexes formed by the XeH2 molecule and hydride and fluoride derivatives of Li, Be, Na and Mg has been carried out by means of DFT (B3LYP/DGDZVP) and ab initio [MP2/DMZVP and MP2/LJ18/6-311++G(2d,2p)] calculations.

TL;DR: In this article, the Ullmann Goldberg reaction was used to improve the synthesis of N-arylanthranilic acids (shorter reaction times, higher purity of the final products) through ultrasonic irradiation.