J
José Elguero
Researcher at Spanish National Research Council
Publications - 1374
Citations - 31355
José Elguero is an academic researcher from Spanish National Research Council. The author has contributed to research in topics: Hydrogen bond & Tautomer. The author has an hindex of 69, co-authored 1346 publications receiving 29017 citations. Previous affiliations of José Elguero include Université Paul Cézanne Aix-Marseille III & Complutense University of Madrid.
Papers
More filters
Journal ArticleDOI
New Insights into Factors Influencing B ? N Bonding in X:BH3−nFn and X:BH3−nCln for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0–3: The Importance of Deformation
TL;DR: The results of the high-level G3B3 ab initio calculations reported in this study suggest that the interaction energies of these complexes are determined by a combination of at least three factors, which include the decrease in the electron-accepting ability of B as a result of π donation by the halogen atom, and the large increase in the deformation energy of the acid with increasing halogen substitution.
Journal ArticleDOI
Annular tautomerism in the solid state: a high resolution n.m.r. study
TL;DR: In this article, the spectra of pyrazole and imidazole were obtained using the magic angle spinning technique; both compounds show three separate signals corresponding to Cs structures (no proton exchange).
Journal ArticleDOI
Synthesis of 3‐Benzoyl‐4‐styryl‐2‐pyrazolines and Their Oxidation to the Corresponding Pyrazoles
Diana C. G. A. Pinto,Artur M. S. Silva,Albert Lévai,José A. S. Cavaleiro,Tamás Patonay,José Elguero +5 more
Journal ArticleDOI
Calculation of the HOMA model parameters for the carbon-boron bond
TL;DR: An extension of the harmonic oscillator model of aromaticity (HOMA) model to systems with carbon-boron bonds is presented in this article, where parameters were estimated using experimental and theoretical bond lengths.
Journal ArticleDOI
Systematic ab initio study of 15N-15N and 15N-1H spin-spin coupling constants across N-H+-N hydrogen bonds: predicting N-N and N-H coupling constants and relating them to hydrogen bond type.
Janet E. Del Bene,José Elguero +1 more
TL;DR: A systematic ab initio EOM-CCSD study of 15N-15N and15N-1H spin-spin coupling constants has been carried out for a series of complexes formed from 11 nitrogen bases with experimentally measured proton affinities, finding trends in distances and signs of coupling constants indicative of the nature of the hydrogen bond.