Center for Molecular Modeling - S. Vanlommel

Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks

leen — Tue, 23 Apr 2024 07:56:25 +0000

S. Vanlommel, S. Borgmans, C. V. Chandran, S. Radhakrishnan, P. Van der Voort, E. Breynaert, V. Van Speybroeck

Journal of Chemical Theory and Computation (JCTC)

20, 9, 3823–3838

2024

Abstract

Solid-state nuclear magnetic resonance spectroscopy is routinely used in the field of covalent organic frameworks to elucidate or confirm the structure of the synthesized samples and to understand dynamic phenomena. Typically this involves the interpretation and simulation of the spectra through the assumption of symmetry elements of the building units, hinging on the correct assignment of each line shape. To avoid misinterpretation resulting from library-based assignment without a theoretical basis incorporating the impact of the framework, this work proposes a first-principles computational protocol for the assignment of experimental spectra, which exploits the symmetry of the underlying building blocks for computational feasibility. In this way, this protocol accommodates the validation of previous experimental assignments and can serve to complement new NMR measurements.

DOI

https://doi.org/10.1021/acs.jctc.3c01414

Private attachment

VANLOM~1.PDF

Engineering of Phenylpyridine- and Bipyridine-Based Covalent Organic Frameworks for Photocatalytic Tandem Aerobic Oxidation/Povarov Cyclization

siebe — Wed, 06 Dec 2023 13:17:04 +0000

M. Debruyne, S. Borgmans, S. Radhakrishnan, E. Breynaert, H. Vrielinck, K. Leus, A. Laemont, J. De Vos, K. S. Rawat, S. Vanlommel, H. Rijckaert, H. Salemi, J. Everaert, F. Vanden Bussche, D. Poelman, R. Morent, N. De Geyter, P. Van der Voort, V. Van Speybroeck, C.V. Stevens

ACS Applied Materials & Interfaces

15, 29, 35092–35106

2023

Abstract

Covalent organic frameworks (COFs) are emerging as a new class of photoactive organic semiconductors, which possess crystalline ordered structures and high surface areas. COFs can be tailor-made toward specific (photocatalytic) applications, and the size and position of their band gaps can be tuned by the choice of building blocks and linkages. However, many types of building blocks are still unexplored as photocatalytic moieties and the scope of reactions photocatalyzed by COFs remains quite limited. In this work, we report the synthesis and application of two bipyridine- or phenylpyridine-based COFs: TpBpyCOF and TpPpyCOF. Due to their good photocatalytic properties, both materials were applied as metal-free photocatalysts for the tandem aerobic oxidation/Povarov cyclization and α-oxidation of N-aryl glycine derivatives, with the bipyridine-based TpBpyCOF exhibiting the highest activity. By expanding the range of reactions that can be photocatalyzed by COFs, this work paves the way toward the more widespread application of COFs as metal-free heterogeneous photocatalysts as a convenient alternative for commonly used homogeneous (metal-based) photocatalysts.

Open Access version available at UGent repository

DOI

http://dx.doi.org/

Private attachment

debruyne-et-al-2023-engineering-of-phenylpyridine-and-bipyridine-based-covalent-organic-frameworks-for-photocatalytic.pdf

am3c07036_si_001 (2).pdf

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation

alexander — Wed, 24 Aug 2022 07:27:54 +0000

S. Vanlommel, A.E.J. Hoffman, S. Smet, S. Radhakrishnan, K. Asselman, C. V. Chandran, E. Breynaert, C. Kirschhock, J.A. Martens, V. Van Speybroeck

Chemistry - A European Journal

28, 68, e202202621

2022

Abstract

ISBN/ISSN:

Talk

Conference / event / venue

SMARTER7

Leuven, Belgium

Monday, 18 September, 2023 to Wednesday, 20 September, 2023

Tuning catalytic activity in methanol-to-hydrocarbon conversion with aluminum distribution

leen — Mon, 21 Mar 2022 08:59:08 +0000

No more randomness: computational NMR to spatially resolve the aluminum distribution in zeolites

leen — Thu, 17 Mar 2022 14:02:42 +0000

Center for Molecular Modeling - S. Vanlommel

Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks

Abstract

DOI

Private attachment

Engineering of Phenylpyridine- and Bipyridine-Based Covalent Organic Frameworks for Photocatalytic Tandem Aerobic Oxidation/Povarov Cyclization

Abstract

DOI

Private attachment

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation

Abstract

DOI

Private attachment

Characterizing the effect of hydration on nuclear magnetic resonance properties in zeolites

Conference / event / venue

Pushing the limits of computational chemistry: the phase diagram of water

Conference / event / venue

Challenges in simulating aluminosilicate zeolites and connecting NMR theory to experiment​

Conference / event / venue

How Water and Ion Mobility Affect the NMR Fingerprints of the Hydrated JBW Zeolite

Conference / event / venue

Computational NMR as an asset to structural investigation of complex materials​

Conference / event / venue

Tuning catalytic activity in methanol-to-hydrocarbon conversion with aluminum distribution

No more randomness: computational NMR to spatially resolve the aluminum distribution in zeolites

Challenges in simulating aluminosilicate zeolites and connecting NMR theory to experiment

Computational NMR as an asset to structural investigation of complex materials