Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy

Magnetic Resonance in Chemistry : MRC
Darren H BrouwerRussell E Morris

Abstract

Combining quantum-chemical calculations and ultrahigh-field NMR measurements of (29)Si chemical shielding (CS) tensors has provided a powerful approach for probing the fine details of zeolite crystal structures. In previous work, the quantum-chemical calculations have been performed on 'molecular fragments' extracted from the zeolite crystal structure using Hartree-Fock methods (as implemented in Gaussian). Using recently acquired ultrahigh-field (29) Si NMR data for the pure silica zeolite ITQ-4, we report the results of calculations using recently developed quantum-chemical calculation methods for periodic crystalline solids (as implemented in CAmbridge Serial Total Energy Package (CASTEP) and compare these calculations to those calculated with Gaussian. Furthermore, in the context of NMR crystallography of zeolites, we report the completion of the NMR crystallography of the zeolite ITQ-4, which was previously solved from NMR data. We compare three options for the 'refinement' of zeolite crystal structures from 'NMR-solved' structures: (i) a simple target-distance based geometry optimization, (ii) refinement of atomic coordinates in which the differences between experimental and calculated (29)Si CS tensors are minimized, and...Continue Reading

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Citations

May 27, 2011·Solid State Nuclear Magnetic Resonance·Thibault Charpentier
Nov 23, 2015·The Journal of Chemical Physics·Keyton KalakewichJames K Harper
Apr 28, 2016·Chemical Communications : Chem Comm·Sharon E Ashbrook, David McKay
Apr 19, 2016·Physical Chemistry Chemical Physics : PCCP·Jacob PowellJames K Harper
Feb 6, 2019·Physical Chemistry Chemical Physics : PCCP·Sean T HolmesShi Bai
Apr 11, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Charlotte MartineauKarim Adil
Dec 4, 2012·Physical Chemistry Chemical Physics : PCCP·Daniel M DawsonSharon E Ashbrook
Feb 17, 2017·The Journal of Chemical Physics·Sean T HolmesCecil Dybowski
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·Sharon E AshbrookValerie R Seymour
May 11, 2018·Magnetic Resonance in Chemistry : MRC·Darren H Brouwer, Jared Van Huizen
Apr 22, 2020·Journal of the American Chemical Society·Bradley M VisStephen D Kinrade
Jan 5, 2014·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Dmytro V DudenkoKenneth D M Harris
Jun 12, 2013·The Journal of Physical Chemistry. a·James K HarperGöran Widmalm

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