Using HOESY NMR Spectroscopy to Characterise Pre-Nucleation Aggregates

30 December 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Pre-nucleation aggregates are important species on the crystallisation pathway. Here we combine heteronuclear Overhauser effect spectroscopy (HOESY) and molecular dynamics calculations to study the self-association of a model system – benzoic acid. Our findings indicate that heteronuclear Overhauser effects arise from diffusion-limited pre-nucleation aggregates and that self-association is solvent dependant.

Keywords

NMR
HOESY
pre-nucleation aggregates
self-association
heteronuclear Overhauser effect
NOE
benzoic acid
pentafluorobenzoic acid
Molecular Dynamics

Supplementary materials

Title
Description
Actions
Title
NMR in nucleation SI 20201207
Description
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