ISIS Neutron and Muon Source Data Journal

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

Abstract: 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to specify muon sites can justify and quantify the materials properties extracted from previously published and as-yet unpublished data, but to date DFT calculations have proven to make somewhat unreliable predictions.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

Principal Investigator: Professor Alan Drew
Experimenter: Mr Prashantha Murahari
Experimenter: Professor Nicola Morley
Experimenter: Dr Francis Pratt
Experimenter: Dr Maureen Willis
Experimenter: Dr Leander Schulz
Local Contact: Dr Mark Telling
Experimenter: Miss Jingliang Miao
Experimenter: Dr Ke Wang
Experimenter: Dr Koji Yokoyama

DOI: 10.5286/ISIS.E.RB1520265

ISIS Experiment Number: RB1520265

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
Select the data format above to find out more about it.

Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Professor Alan Drew et al; (2015): Validating a new theoretical method for predicting the HFC of small molecular semiconductors, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1520265

Data is released under the CC-BY-4.0 license.