Peter J. Cragg

University of Brighton

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Paula M. Marcos

University of Lisbon

Karl J. Wallace

University of Southern Mississippi

Flavia Fucassi

University of Brighton

Ian A. Gass

University of Brighton

Jonathan W. Steed

Durham University

Ivan I. Stoikov

Kazan Federal University

José R. Ascenso

University of Lisbon

J.W. Steed

Marcus K. Dymond

University of Brighton

Michael G. B. Drew

University of Reading

Cooperative Institutions

University of Brighton

Centre National de la Recherche Scientifique

Kazan Federal University

University of Southern Mississippi

State University of New York

Kazan Scientific Center

University of Oxford

University of Nevada, Reno

Université de Picardie Jules Verne

Russian Academy of Sciences

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ChemInform Abstract: A Pyrene‐Based Fluorescent Sensor for Zn²⁺ Ions: A Molecular “Butterfly”.

ChemInform (2011)

Erendra Manandhar J. Hugh Broome Jalin Myrick Whitney Lagrone Peter J. Cragg

Abstract The title compound (III) self‐assembles in the presence of ZnCl 2 in an exclusively 2:1 ratio.

10.1002/chin.201149125

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Citations (0)

Artificial transmembrane ion channels from commercial surfactants

Chemical Communications (2007)

Khayzuran S. J. Iqbal Marcus Allen Flavia Fucassi Peter J. Cragg

Sodium ion transport across a phospholipid bilayer has been demonstrated by a new class of transmembrane ion channel mimetic compounds in which the filtering effect of a calixarene has been coupled to the membrane penetrating qualities of a commercial surfactant.

Calixarene

10.1039/b707194a

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Citations (27)

Supramolecular ChemistryIn Silico

Supramolecular chemistry (2008)

Rosemary Sheehan Peter J. Cragg

Computational protocols capable of modelling supramolecular complexes have been evaluated. The complexation of cations by crown ethers and quaternary ammonium ions by an oxacalix[3]arene are presented as examples. In the latter case reliable qualitative results were obtained using the semi-empirical PM3 method where guest LUMO and electrostatic potential energies have been shown to correlate with experimental binding data. The optimal method for more accurate results combines semi-empirical equilibrium geometry and property calculations with single point energy calculations at the HF/6–31G* or BP/6–31G* quantum mechanical level.

Quantum Chemistry

Quantum chemical

HOMO/LUMO

Theoretical chemistry

10.1080/10610270701302465

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Citations (11)

Hysteretic thermal spin-crossover in heteroleptic Fe(ii) complexes using alkyl chain substituted 2,2′-dipyridylamine ligands

Dalton Transactions (2019)

Blaise L. Geoghegan Wasinee Phonsri Peter N. Horton James B. Orton Simon J. Coles

The alkyl chain carrying ligands N,N-di(pyridin-2-yl)butanamide (LC4) and N,N-di(pyridin-2-yl)decanamide (LC10) were combined with NCS- co-ligands to form the neutral heteroleptic Fe(ii) complexes trans-[FeII(LC4)2(NCS)2] (1C4) and trans-[FeII(LC10)2(NCS)2] (1C10). Variable temperature crystallographic studies revealed that 1C4 is in the orthorhombic space group Pna21 between 85-200 K whereas 1C10 is in the monoclinic space group P21/c between 85-140 K. The average Fe-N bond lengths suggest that at 85 K 1C4 contains LS Fe(ii) centres; however, the ca. 0.18 Å increase in the average Fe-N bond lengths between 85 and 120 K suggests a spin-transition to the HS state occurs within this temperature interval. 1C10 contains LS Fe(ii) centres between 85 and 105 K. Upon warming from 105 to 140 K the average Fe-N bond lengths increase by ca. 0.19 Å, which suggests a spin-transition to the HS state. Solid-state magnetic susceptibility measurements showed that 1C4 undergoes semi-abrupt spin-crossover with T1/2 = 127.5 K and a thermal hysteresis of ca. 13 K whereas, 1C10 undergoes an abrupt spin-crossover with T1/2 = 119.0 K, and is also accompanied by thermal hysteresis of ca. 4 K. The crystallographic and magnetic data show that the length of the complex's alkyl chain substituents can have a large impact on the structure of the crystal lattice as well as a subtle effect on the T1/2 value for thermal spin-crossover.

Spin Crossover

Chain (unit)

Single chain

10.1039/c9dt03412a

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Citations (7)

Linear Components for Supramolecular Networks

Peter J. Cragg

This chapter contains sections titled: Flexible components Rigid components from Schiff bases Flexible tripods Simple anion hosts Rigid platforms

Component (thermodynamics)

10.1002/047086656x.ch1

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Towards new nanoporous biomaterials: Self-assembly of sulfopillar[5]arenes with vitamin D 3 into supramolecular polymers

D. N. Shurpik П. В. Зеленихин Evgenia V. Subakaeva Ivan I. Stoikov Yulia I. Aleksandrova

Nanoporous

Supramolecular Polymers

Supramolecular assembly

Source

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CCDC 180577: Experimental Crystal Structure Determination

The Cambridge Structural Database (2002)

P. Arya A. Channa Peter J. Cragg P.D. Prince J.W. Steed

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Crystal (programming language)

10.5517/cc61x26

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CCDC 180578: Experimental Crystal Structure Determination

The Cambridge Structural Database (2002)

P. Arya A. Channa Peter J. Cragg P.D. Prince Jonathan W. Steed

Crystal (programming language)

10.5517/cc61x37

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Silica bound co-pillar[4+1]arene as a novel supramolecular stationary phase

Chemical Communications (2020)

Subbareddy Mekapothula Matthew A. Addicoat David J. Boocock John D. Wallis Peter J. Cragg

A novel co-pillar[4+1]arene has been synthesised for the first time, using microwave irradiation and utilised as a chromatographic stationary phase.

Pillar

10.1039/c9cc09656f

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Citations (10)

Detection of ferric ions in a gram-positive bacterial cell:Staphylococcus aureus

Journal of Coordination Chemistry (2020)

Erendra Manandhar Ashley Johnson William M. Watson Shelby D. Dickerson Gyan S. Sahukhal

A rhodamine-based chemosensor was synthesized and found to selectively bind ferric ions over other metal ions (Na+, K+, Ca2+, Mg2+, Fe2+, Zn2+, Cd2+, Co2+, Hg2+ Cr3+, Al3+) in an organic-aqueous mixture (CH3CN-MES). Upon addition of ferric ions, the spirolactam ring opens, producing a visual color change and a fluorescence intensity increase, i.e. a "turn on" optical response at 577 nm is observed. The chemosensor coordinates to ferric ions in 1:1 stoichiometry with a calculated Ka = 3.5 × 104 mol⋅dm−3 by fluorescence spectroscopy and a LoD of 27 ppb. The chemosensor was reversible upon addition of the Fe3+ chelator desferrioxamine. One- and two-dimensional NMR experiments with Al3+ ions aided in understanding of the coordination environment of the ferric ion with the chemosensor, which were confirmed by molecular modeling calculations. X-ray quality crystals of the chemosensor were obtained, and the solid-state structure is reported. Confocal microscopy was used to detect free ferric ions in Staphylococcus aureus.

Rhodamine

10.1080/00958972.2020.1868042

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Citations (2)