Correlating Local Geometry to ¹¹B NMR Chemical Shifts of Tetrahedrally Coordinated Boron in Molecular Sieves

Authors

Youngkyu Park, Division of Chemistry and Chemical Engineering
Hubert Koller, University of Münster
Christopher M. Lew, San Jose State UniversityFollow
Stacey I. Zones, Chevron Technical Center
Mark E. Davis, Division of Chemistry and Chemical Engineering

Publication Date

6-27-2024

Document Type

Article

Publication Title

Journal of Physical Chemistry C

Volume

128

Issue

25

DOI

10.1021/acs.jpcc.4c02361

First Page

10705

Last Page

10713

Abstract

The average B-O-T angles (B, O, and T denote boron, oxygen, and tetrahedrally coordinated atoms, respectively) are used as local geometric parameters for framework-incorporated B-sites within crystalline, borosilicate molecular sieves and are obtained from density-functional theory (DFT) calculations. The linear relationship between the B-O-T angles and the 11B NMR chemical shifts reported previously for smaller angles in minerals is shown here to extend to the larger angles more typical within crystalline molecular sieves. In total, the correlation can be employed to investigate tetrahedrally coordinated B atoms for the entire class of three-dimensional, crystalline borosilicates.

Funding Number

CW789506

Funding Sponsor

Kwanjeong Educational Foundation

Department

Chemical and Materials Engineering

Recommended Citation

Youngkyu Park, Hubert Koller, Christopher M. Lew, Stacey I. Zones, and Mark E. Davis. "Correlating Local Geometry to ¹¹B NMR Chemical Shifts of Tetrahedrally Coordinated Boron in Molecular Sieves" Journal of Physical Chemistry C (2024): 10705-10713. https://doi.org/10.1021/acs.jpcc.4c02361