PNNL

Abstract

We present here a 67Zn solid-state NMR investigation of several model complexes of zinc coordinated by four sulfurs. The lineshapes were obtained at a variety of magnetic fields from 500 to 900 MHz for protons and at ambient temperature down to 10 K. The C?’s ranged from 3.25 to 16.7 MHz throughout the series while the average bond distances only spanned 2.34 to 2.36 Å. Reasonable agreement with experiment was achieved in the molecular orbital calculations using DFT methods and the local density approximation to predict electric field gradients.