Berry pseudorotation mechanism for the interpretation of the F-19 NMR spectrum in PF5 by ab initio molecular dynamics simulations

摘要

For the first time, theoretical evidence that confirms the importance of the Berry pseudorotation process in the interpretation of the (FNMR)-F-19 spectrum of phosphorus pentafluoride (PF5) is presented. Ab initio molecular dynamics simulations have been performed to generate a large number of configurations used for NMR parameter computations at the density functional theory level. Two different temperatures were set to highlight the effect of pseudorototion process on the NMR spectrum. Average F-19 chemical shifts and spin-spin coupling constants calculated for the five fluorine atoms converge towards the NMR equivalence of the five atoms when the Berry pseudorototion mechanism is accounted for.