Intermolecular spin-spin coupling constants between 31P atoms

D. Sanz, R.M. Claramunt, F. Mathey, I. Alkorta, G. Sánchez-Sanz, J. Elguero

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This paper reports the study by NMR spectroscopy and ab initio methods of the structure of 3,4-dimethyl-1-cyanophosphole and its dimer. The dimer presents a PP interaction of the pnictogen type due to the presence of s-holes. NMR of the monomer was recorded in CDCl3 solution while NMR of the dimer corresponds to the solid state (CPMAS) experiments. The 2pJPP spin-spin coupling constant has not been measured, but calculated at the B3LYP level. AIM, NBO and ELF methodologies have been used to describe the electronic structure of the dimer. © 2013 Académie des sciences. Published by Elsevier Masson SAS. All rights reserved.
Original languageUndefined
JournalComptes Rendus Chimie
Publication statusPublished - 2013

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