Prediction of 195Pt NMR Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends


Thomas M. Gilbert and Tom Ziegler

Department of Chemistry, University of Calgary
2500 University Dr NW, Calgary, Alberta, Canada  T2N 1N4


5/19/99

Table of Contents

Prediction of 195Pt NMR Chemical Shifts ... (Title Slide)

Introduction

Computational Details and Methods 

NMR Calculations and Metrical Data

Overview of the Computational Results

All Calculated vs. Experimental Data Graph

Data for PtX2(SMe2)2 Complexes

Data for PtX2(NH3)2 Complexes

Data for PtX2(PMe3)2 Complexes

Data for PtX2(AsMe3)2 Complexes

Transitions Contributing to the Paramagnetic Shift, sp

Transitions Contributing to the Paramagnetic Shift, sp (continued)

MO Diagram of the Transitions

The Magnetic Coupling/Energy Gap Interplay

Transition Data for the PtX2L2 Compounds

Transition Data for the trans-PtX2(PMe3)2 Series

Effects of Spin-Orbit Shielding

Graph Showing the Importance of Including Spin-Orbit Corrections

Another Trend Related to Spin-Orbit Shielding

Thanks to: