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

Anuradha Pallipurath; Jonathan M. Skelton; Amit Delori; Connor Duffy; Andrea Erxleben; William Jones

doi:10.1039/C5CE01644D

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

Anuradha Pallipurath, Jonathan M. Skelton, Amit Delori, Connor Duffy, Andrea Erxleben, William Jones

Department of Chemistry

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Abstract

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.

Original language	English
Pages (from-to)	7684-7692
Journal	CrystEngComm
Volume	17
Issue number	40
Early online date	4 Sept 2015
DOIs	https://doi.org/10.1039/C5CE01644D
Publication status	Published - 28 Oct 2015

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10.1039/C5CE01644D

Manuscript_AcceptedAccepted author manuscript, 3.27 MBLicence: Unspecified

http://dx.doi.org/10.1039/C5CE01644D

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

abstract = "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.",

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AU - Pallipurath, Anuradha

AU - Skelton, Jonathan M.

AU - Delori, Amit

AU - Duffy, Connor

AU - Erxleben, Andrea

AU - Jones, William

PY - 2015/10/28

Y1 - 2015/10/28

N2 - 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.

AB - 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.

UR - http://dx.doi.org/10.1039/C5CE01644D

U2 - 10.1039/C5CE01644D

DO - 10.1039/C5CE01644D

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VL - 17

SP - 7684

EP - 7692

JO - CrystEngComm

JF - CrystEngComm

IS - 40

ER -

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

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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

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

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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

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