The accuracy challenge of the DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis-Reference-Cited by-同舟云学术

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The accuracy challenge of the DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

Published:2020 Issue:41 Volume:22 Page:24004-24013
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kolganov Alexander A.¹²³⁴,Gabrienko Anton A.¹²³⁴⁵^ORCID,Chernyshov Ivan Yu.⁶⁷⁸⁹⁴^ORCID,Stepanov Alexander G.¹²³⁴⁵^ORCID,Pidko Evgeny A.⁶⁷⁸⁹⁴^ORCID

Affiliation:

1. Boreskov Institute of Catalysis

2. Siberian Branch of the Russian Academy of Sciences

3. Novosibirsk 630090

4. Russia

5. Faculty of Natural Sciences

6. TheoMAT Group

7. ChemBio Cluster

8. ITMO University

9. Saint Petersburg

Abstract

The influence of model and method choice on the DFT-computed NMR signatures of intrazeolite methoxide intermediates was investigated.

Funder

Russian Academy of Sciences

Russian Foundation for Basic Research

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04439C

Reference67 articles.

1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

2. First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

3. Giant spin–orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions

4. ZSM-5 Zeolite: Complete Al Bond Connectivity and Implications on Structure Formation from Solid-State NMR and Quantum Chemistry Calculations

5. Structure and Catalytic Characterization of a Second Framework Al(IV) Site in Zeolite Catalysts Revealed by NMR at 35.2 T

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1. Simulated 13C chemical shifts used to investigate zeolite catalysis;Journal of Catalysis;2023-12

2. Mechanism on disproportionation preparation of dimethyldichlorosilane by ZSM-5(8T)@MIL-53(Al) core-shell catalyst;Journal of Solid State Chemistry;2023-10

3. Calculating ¹³C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost;Journal of Computational Chemistry;2023-08-12

4. The luminescent and reaction mechanisms of a fluorescent probe for the detection of hypochlorous acid: Insights from theory;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2023-06

5. Reaction of methane with benzene and CO on Cu-modified ZSM-5 zeolite investigated by 13C MAS NMR spectroscopy;Chemical Physics Letters;2023-01

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