TY - JOUR
T1 - Intermolecular spin-spin coupling constants between 31P atoms
AU - Sanz, D.
AU - Claramunt, R.M.
AU - Mathey, F.
AU - Alkorta, I.
AU - Sánchez-Sanz, G.
AU - Elguero, J.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84885481079&partnerID=MN8TOARS
U2 - 10.1016/j.crci.2013.05.016
DO - 10.1016/j.crci.2013.05.016
M3 - Article
SN - 1631-0748
JO - Comptes Rendus Chimie
JF - Comptes Rendus Chimie
ER -