Validating a new theoretical method for predicting the HFC of small molecular semiconductors

DOI

ALC is the best technique to characterize muoniated radicals, that are produced by muonium bonding to unsaturated bonds in molecules. Good agreement between data from ALC and theory to specify muon sites can justify and quantify the materials properties extracted from previously published and as-yet unpublished data, but to date DFT calculations have proven to make somewhat unreliable predictions. For example, DFT calculations for TIPS-Pentacene resulted in a predicted hyperfine constant which was 40% higher than the experimental results. We have recently used the implicit solvent approach, calculating over 100 different possible structures, to make a prediction which was just 5 G away from an experimentally found ALC. We now wish to finish validating this approach against all ALCs in the molecule, to demonstrate a definitive theoretical method for calculating hyperfine constants

Identifier
DOI https://doi.org/10.5286/ISIS.E.67770775
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/67770775
Provenance
Creator Mr Prashantha Murahari; Professor Nicola Morley; Dr Francis Pratt; Dr Maureen Willis; Dr Leander Schulz; Dr Mark Telling; Miss Jingliang Miao; Dr Ke Wang; Dr Koji Yokoyama; Professor Alan Drew
Publisher ISIS Neutron and Muon Source
Publication Year 2018
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2015-12-06T09:00:00Z
Temporal Coverage End 2015-12-08T09:00:00Z