Treffer: Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling

Title:
Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
Authors:
Pallipurath, Anuradha, Skelton, Jonathan M., Delori, Amit, Duffy, Connor, Erxleben, Andrea, Jones, William
Contributors:
~
Publisher Information:
Royal Society of Chemistry
Publication Year:
2017
Collection:
National University of Ireland (NUI), Galway: ARAN
Subject Terms:
Solid state, Pharmaceutical cocrystals, Luminescent properties, Co-crystal, Solubility, Drug, Form, Acetaminophen, Derivatives, Inclusion
Document Type:
Fachzeitschrift article in journal/newspaper
File Description:
application/pdf
Language:
English
Relation:
Crystengcomm; http://hdl.handle.net/10379/6542; https://doi.org/10.13025/14804
DOI:
10.13025/14804
DOI:
10.1039/c5ce01644d
Availability:
http://hdl.handle.net/10379/6542
https://doi.org/10.13025/14804
https://doi.org/10.1039/c5ce01644d
Rights:
Attribution-NonCommercial-NoDerivs 3.0 Ireland ; https://creativecommons.org/licenses/by-nc-nd/3.0/ie/
Accession Number:
edsbas.B6AFF017
Database:
BASE

Weitere Informationen

Four new crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone) with 4,4'-bipyridine, 4-(2-pyridine-4-ethyl)pyridine, 1,3-di.4-pyridyl)propane and 2-hydroxy pyridine are reported. Adduct formation leads to colour shifts, which are characterised by UV/visible spectroscopy. Complementary quantum-chemical calculations are used to study the energetics of the adduct formation, and to gain insight into the origin of the observed colour changes. ; JMS gratefully acknowledges financial support from an EPSRC Programme Grant (no. EP/K004956/1). The computational modelling was carried out using the Balena HPC system, maintained by the Bath University Computing Service, and the ARCHER supercomputer, accessed through membership of the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202. ; peer-reviewed