Ab initio study of the shielding and spin–spin coupling constants in ClF3, PF3 and PF5

Nuclear magnetic resonance shielding constants and indirect spin–spin coupling constants are calculated for ClF3, PF3 and PF5 molecules. The calculations performed at the CCSD (coupled clusters singles and doubles) and CCSD(T) (CCSD with noniterative account of triple excitations) level, using relatively large basis sets, indicate utmost importance of the electron correlation effects. The results are compared with the available experimental data and, in addition, values of indirect spin–spin coupling constants that have not been observed are discussed.