Nuclear Magnetic Resonance Studies of Catalysts and Model Catalytic Systems: Biochemical and Inorganic Applications (Minerals, Silicon-29, Oxygen-17, Shielding Tensors, Nmr)

A model for the prediction of silicon-29 nuclear magnetic resonance (NMR) chemical shifts in minerals, zeolite catalysts, ceramics and glasses is proposed based on a group electronegativity approach. Based on a total of 99 sites in 51 different compounds, the mean absolute deviation between theory and experiment is 1.96 ppm with correlation coefficient of 0.979. When all types of silicon are considered (Q('0)-Q('4)), this empirical approach is the most accurate method of predicting Si-29 chemical shifts to date, and much better than the best previous model (correlation coefficient 0.88) despite its relative simplicity.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2014

Author dc:creator

• Janes, Nathan John

• Chemistry, General

Identifier

(UMI)AAI8600219

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/70309