List of works - John McGrady

1,1- and 1,2-isomers of the diborane(4) compound B(2){1,2-(NH)(2)C(6)H(4)}(2) and a TCNQ Co-crystal of the 1,1-isomer.

scientific article published on 20 May 2009

1,2-Diphosphinobenzene as a synthon for the 1,2,3-triphospha- and 2-arsa-1,3-diphosphaindenyl anions and a stable organo derivative of the P8 unit of Hittorf's phosphorus.

scientific article

A Density Functional Study of Oxygen Activation by Unsaturated Complexes [M(bipy)2]2+, M = Cr and Fe

scientific article published on 01 April 2002

A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe3 (μ3 -O) Triangle

scientific article published on 5 December 2016

A Three-State Model for the Polymorphism in Linear Tricobalt Compounds

article

A comparison of C-F and C-H bond activation by zerovalent ni and pt: a density functional study

scientific article published on 01 April 2004

A family of lead clusters with precious metal cores

scientific article published on 10 July 2020

A main-group analogue of housene: the subtle influence of the inert-pair effect in group 15 clusters

scientific article published in October 2006

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

scientific article published on 26 April 2017

A new reaction pathway in organophosphorus chemistry: competing S(N)2 and AE' pathways for nucleophilic attack at a phosphorus-carbon cage compound

scientific article published in May 2006

A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]˙(+).

scientific article published in November 2013

A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+

scientific article published on 21 November 2007

A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand

scientific article published on 13 November 2015

Ambient-Temperature Synthesis of 2-Phosphathioethynolate, PCS(-), and the Ligand Properties of ECX(-) (E = N, P; X = O, S).

scientific article published on 4 November 2015

An aqueous non-heme Fe(iv)oxo complex with a basic group in the second coordination sphere

scientific article published on 02 October 2012

An electronic perspective on the reduction of an n=n double bond at a conserved dimolybdenum core

scientific article published on 01 December 2004

B(C6 F5 )3 -Enabled Synthesis of a Cyclic cis-Arsaphosphene

scientific article published on 27 March 2019

Biradical character in the ground state of [Mn@Si12](+): a DFT and CASPT2 study

scientific article published on 15 August 2016

C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.

scientific article published on October 2010

Can heterometallic 1-dimensional chains support current rectification?

scientific article published on 02 September 2013

Cationic phosphorus-carbon-pnictogen cages isolobal to [C5R5]+.

scientific article published on 17 February 2006

Contrasting photochemical and thermal reactivity of Ru(CO)2(PPh3)(dppe) towards hydrogen rationalised by parahydrogen NMR and DFT studies

article

Coupled Electronic and Magnetic Phase Transition in the Infinite-Layer Phase LaSrNiRuO4.

scientific article published on 12 August 2016

Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex

scientific article published on 01 July 2007

C−F and C−H Bond Activation of Fluorobenzenes and Fluoropyridines at Transition Metal Centers: How Fluorine Tips the Scales

article

Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands

scientific article published on 31 August 2010

Double exchange in a mixed-valent octanuclear iron cluster, [Fe8(μ4-O)4(μ-4-Cl-pz)12Cl4](-).

scientific article published on 25 March 2014

Electronic structure and magnetic properties of a trigonal prismatic Cu(II)6 cluster.

scientific article published on 26 June 2009

Electronic structure of bispidine iron(IV) oxo complexes

scientific article published on 04 July 2007

Evidence for a SN2-type pathway for phosphine exchange in phosphine-phosphenium cations, [R2P--PR'3]+.

scientific article published in January 2007

Exchange coupling through diamagnetic [Fe(CO)4]2−bridging ligands in a xenophilic cluster

scientific article published on 10 December 2010

Experimental and Theoretical Mössbauer Study of an Extended Family of [Fe8(μ4-O)4(μ-4-R-px)12X4] Clusters

article

Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO2H versus SrV1-xTixO1.5H1.5.

scientific article published on 13 February 2018

First structural characterization of a delocalized, mixed-valent, triangular Cu37+ species: chemical and electrochemical oxidation of a CuII3(mu3-O) pyrazolate and electronic structure of the oxidation product.

scientific article

How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers

scientific article

Hydrofunctionalisation of an Aromatic Triphosphabenzene

scientific article published on 03 September 2019

Hydrogen activation by an aromatic triphosphabenzene.

scientific article

Influence of low-symmetry distortions on electron transport through metal atom chains: when is a molecular wire really "broken"?

scientific article

Inhibition of [FeFe]-Hydrogenases by Formaldehyde and Wider Mechanistic Implications for Biohydrogen Activation

scientific article published on 18 April 2012

Isolation and assessment of the molecular and electronic structures of azo-anion-radical complexes of chromium and molybdenum. Experimental and theoretical characterization of complete electron-transfer series

scientific article published on 20 September 2011

LaSr3 NiRuO4 H4 : A 4d Transition-Metal Oxide-Hydride Containing Metal Hydride Sheets.

scientific article published on 9 March 2018

Metal-benzene and metal-CO bond energies in neutral and ionic C6H6Cr(CO)3 studied by threshold photoelectron-photoion coincidence spectroscopy and density functional theory.

scientific article published in April 2002

Mutual interdependence of spin crossover and metal-metal bond formation in M2Cl9(3-) (M = Fe, Ru, Os)

scientific article published on 01 January 2001

On the coordination chemistry of phosphinecarboxamide: assessing ligand basicity

scientific article

On the electronic origins of structural isomerism in the iron-sulfur cubane, [(C(5)H(5))(4)Fe(4)S(4)](2+)

scientific article published on 01 August 2003

On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.

scientific article published on 11 March 2011

On the nature of the bonding in 1:1 adducts of O2

scientific article published on 01 December 2003

On the structural landscape in endohedral silicon and germanium clusters, M@Si12 and M@Ge12.

scientific article published in April 2015

Oxidative Addition, Transmetalation, and Reductive Elimination at a 2,2'-Bipyridyl-Ligated Gold Center.

scientific article published on 19 March 2018

Pressure-Induced Transitions in the 1-Dimensional Vanadium Oxyhydrides Sr2VO3H and Sr3V2O5H2, and Comparison to 2-Dimensional SrVO2H

scientific article published on 28 October 2019

Probing the Structure, Dynamics, and Bonding of Coinage Metal Complexes of White Phosphorus.

scientific article published on 25 February 2016

Probing the intrinisic structure and dynamics of aminoborane coordination at late transition metal centers: mono(σ-BH) binding in [CpRu(PR3)2(H2BNCy2)]+.

scientific article published on 17 May 2011

Promotion of phosphaalkyne cyclooligomerisation by a Sb(v) to Sb(iii) redox process

scientific article published on 12 June 2008

Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding

scientific article published on 01 June 2019

Reactivity Studies of [Co@Sn9]4- with Transition Metal Reagents: Bottom-Up Synthesis of Ternary Functionalized Zintl Clusters.

scientific article

Redox noninnocence in coordinated 2-(arylazo)pyridines: steric control of ligand-based redox processes in cobalt complexes

scientific article published on 21 November 2013

Redox-Dependent Metal-Metal Bonding in Trinuclear Metal Chains: Probing the Transition from Covalent Bonding to Exchange Coupling.

scientific article published on 13 November 2017

Selective Preparation of the [3,5-tBu2-1,2,4-C2P3] Ion and Synthesis and Structure of the Cationic Species nido-[3,5-tBu2-1,2,4-C2P3], Isoelectronic with [C5R5]

scientific article published on 01 June 2003

Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis.

scientific article published on 18 September 2017

SrFe0.5Ru0.5O2: square-planar Ru2+ in an extended oxide.

scientific article

Stable formally zerovalent and diamagnetic monovalent niobium and tantalum complexes based on diazadiene ligands

scientific article published on 01 April 2002

Structural isomerism in the [(Ni@Sn9)In(Ni@Sn9)]5- Zintl ion

scientific article published on 07 October 2019

Structural trends in ten-vertex endohedral clusters, M@E(10) and the synthesis of a new member of the family, [Fe@Sn10]3-

scientific article published on 29 April 2013

Structural, spectroscopic and electronic properties of a family of face-shared bi-octahedral Ru25+/6+ complexes with a bridging 2,5-di(2-pyridyl)pyrrolide ligand

scientific article published on 12 May 2020

Structure and Bonding in [Sb@In8 Sb12 ]3- and [Sb@In8 Sb12 ]5

scientific article published on 13 May 2019

Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6.

scientific article

Structure and bonding in the isoelectronic series CnHnP5-n+: is phosphorus a carbon copy?

scientific article published on 8 June 2004

Synthesis and characterization of [Ru@Ge12]3-: an endohedral 3-connected cluster

scientific article published on 14 January 2014

Synthesis and structural characterisation of stable cationic gold(I) alkene complexes.

scientific article published on 5 June 2009

Synthesis and structure of a family of rhodium polystannide clusters [Rh@Sn], [Rh@Sn], [Rh@Sn] and the first triply-fused stannide, [Rh@Sn]

scientific article published on 11 March 2019

Synthesis, Structure, and Properties of the Layered Oxide Chalcogenides Sr2CuO2Cu2S2 and Sr2CuO2Cu2Se2

scientific article published on 27 November 2018

Synthesis, characterization, and study of octanuclear iron-oxo clusters containing a redox-active Fe4O4-cubane core.

scientific article published on 14 December 2007

Temperature dependence of the spin state and geometry in tricobalt paddlewheel complexes with halide axial ligands

scientific article published on 01 November 2018

The interaction of gold(I) cations with 1,3-dienes.

scientific article published on 5 July 2011

The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?

scientific article published on 02 October 2008

The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H.

scientific article published on 31 October 2017

The structural landscape in 14-vertex clusters of silicon, M@Si14: when two bonding paradigms collide.

scientific article

The synergy between theory and experiment

scientific article published on 06 July 2009

Transition-metal-mediated activation of the heptaarsenide trianion: isolation of a diaryltetraarsenabutadienediide.

scientific article

[(Cp*RuCl)2(μ‐Cl)2]: Bond‐Stretch or Spin‐State Isomerism?

scientific article published on 01 September 2000

[Co(η5-P5){η2-P2H(mes)}]2-: a phospha-organometallic complex obtained by the transition-metal-mediated activation of the heptaphosphide trianion

scientific article published on 29 July 2012

[Pb9CdCdPb9]6-: a Zintl cluster anion with an unsupported cadmium-cadmium bond.

scientific article published on 22 October 2009

List of works by John McGrady

1,1- and 1,2-isomers of the diborane(4) compound B(2){1,2-(NH)(2)C(6)H(4)}(2) and a TCNQ Co-crystal of the 1,1-isomer.

1,2-Diphosphinobenzene as a synthon for the 1,2,3-triphospha- and 2-arsa-1,3-diphosphaindenyl anions and a stable organo derivative of the P8 unit of Hittorf's phosphorus.

A Density Functional Study of Oxygen Activation by Unsaturated Complexes [M(bipy)2]2+, M = Cr and Fe

A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe3 (μ3 -O) Triangle

A Three-State Model for the Polymorphism in Linear Tricobalt Compounds

A comparison of C-F and C-H bond activation by zerovalent ni and pt: a density functional study

A family of lead clusters with precious metal cores

A main-group analogue of housene: the subtle influence of the inert-pair effect in group 15 clusters

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

A new reaction pathway in organophosphorus chemistry: competing S(N)2 and AE' pathways for nucleophilic attack at a phosphorus-carbon cage compound

A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]˙(+).

A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+

A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand

Ambient-Temperature Synthesis of 2-Phosphathioethynolate, PCS(-), and the Ligand Properties of ECX(-) (E = N, P; X = O, S).

An aqueous non-heme Fe(iv)oxo complex with a basic group in the second coordination sphere

An electronic perspective on the reduction of an n=n double bond at a conserved dimolybdenum core

B(C6 F5 )3 -Enabled Synthesis of a Cyclic cis-Arsaphosphene

Biradical character in the ground state of [Mn@Si12](+): a DFT and CASPT2 study

C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.

Can heterometallic 1-dimensional chains support current rectification?

Cationic phosphorus-carbon-pnictogen cages isolobal to [C5R5]+.

Contrasting photochemical and thermal reactivity of Ru(CO)2(PPh3)(dppe) towards hydrogen rationalised by parahydrogen NMR and DFT studies

Coupled Electronic and Magnetic Phase Transition in the Infinite-Layer Phase LaSrNiRuO4.

Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex

C−F and C−H Bond Activation of Fluorobenzenes and Fluoropyridines at Transition Metal Centers: How Fluorine Tips the Scales

Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands

Double exchange in a mixed-valent octanuclear iron cluster, [Fe8(μ4-O)4(μ-4-Cl-pz)12Cl4](-).

Electronic structure and magnetic properties of a trigonal prismatic Cu(II)6 cluster.

Electronic structure of bispidine iron(IV) oxo complexes

Evidence for a SN2-type pathway for phosphine exchange in phosphine-phosphenium cations, [R2P--PR'3]+.

Exchange coupling through diamagnetic [Fe(CO)4]2−bridging ligands in a xenophilic cluster

Experimental and Theoretical Mössbauer Study of an Extended Family of [Fe8(μ4-O)4(μ-4-R-px)12X4] Clusters

Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO2H versus SrV1-xTixO1.5H1.5.

First structural characterization of a delocalized, mixed-valent, triangular Cu37+ species: chemical and electrochemical oxidation of a CuII3(mu3-O) pyrazolate and electronic structure of the oxidation product.

How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers

Hydrofunctionalisation of an Aromatic Triphosphabenzene

Hydrogen activation by an aromatic triphosphabenzene.

Influence of low-symmetry distortions on electron transport through metal atom chains: when is a molecular wire really "broken"?

Inhibition of [FeFe]-Hydrogenases by Formaldehyde and Wider Mechanistic Implications for Biohydrogen Activation

Isolation and assessment of the molecular and electronic structures of azo-anion-radical complexes of chromium and molybdenum. Experimental and theoretical characterization of complete electron-transfer series

LaSr3 NiRuO4 H4 : A 4d Transition-Metal Oxide-Hydride Containing Metal Hydride Sheets.

Metal-benzene and metal-CO bond energies in neutral and ionic C6H6Cr(CO)3 studied by threshold photoelectron-photoion coincidence spectroscopy and density functional theory.

Mutual interdependence of spin crossover and metal-metal bond formation in M2Cl9(3-) (M = Fe, Ru, Os)

On the coordination chemistry of phosphinecarboxamide: assessing ligand basicity

On the electronic origins of structural isomerism in the iron-sulfur cubane, [(C(5)H(5))(4)Fe(4)S(4)](2+)

On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.

On the nature of the bonding in 1:1 adducts of O2

On the structural landscape in endohedral silicon and germanium clusters, M@Si12 and M@Ge12.

Oxidative Addition, Transmetalation, and Reductive Elimination at a 2,2'-Bipyridyl-Ligated Gold Center.

Pressure-Induced Transitions in the 1-Dimensional Vanadium Oxyhydrides Sr2VO3H and Sr3V2O5H2, and Comparison to 2-Dimensional SrVO2H

Probing the Structure, Dynamics, and Bonding of Coinage Metal Complexes of White Phosphorus.

Probing the intrinisic structure and dynamics of aminoborane coordination at late transition metal centers: mono(σ-BH) binding in [CpRu(PR3)2(H2BNCy2)]+.

Promotion of phosphaalkyne cyclooligomerisation by a Sb(v) to Sb(iii) redox process

Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding

Reactivity Studies of [Co@Sn9]4- with Transition Metal Reagents: Bottom-Up Synthesis of Ternary Functionalized Zintl Clusters.

Redox noninnocence in coordinated 2-(arylazo)pyridines: steric control of ligand-based redox processes in cobalt complexes

Redox-Dependent Metal-Metal Bonding in Trinuclear Metal Chains: Probing the Transition from Covalent Bonding to Exchange Coupling.

Selective Preparation of the [3,5-tBu2-1,2,4-C2P3] Ion and Synthesis and Structure of the Cationic Species nido-[3,5-tBu2-1,2,4-C2P3], Isoelectronic with [C5R5]

Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis.

SrFe0.5Ru0.5O2: square-planar Ru2+ in an extended oxide.

Stable formally zerovalent and diamagnetic monovalent niobium and tantalum complexes based on diazadiene ligands

Structural isomerism in the [(Ni@Sn9)In(Ni@Sn9)]5- Zintl ion

Structural trends in ten-vertex endohedral clusters, M@E(10) and the synthesis of a new member of the family, [Fe@Sn10]3-

Structural, spectroscopic and electronic properties of a family of face-shared bi-octahedral Ru25+/6+ complexes with a bridging 2,5-di(2-pyridyl)pyrrolide ligand

Structure and Bonding in [Sb@In8 Sb12 ]3- and [Sb@In8 Sb12 ]5

Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6.

Structure and bonding in the isoelectronic series CnHnP5-n+: is phosphorus a carbon copy?

Synthesis and characterization of [Ru@Ge12]3-: an endohedral 3-connected cluster

Synthesis and structural characterisation of stable cationic gold(I) alkene complexes.

Synthesis and structure of a family of rhodium polystannide clusters [Rh@Sn], [Rh@Sn], [Rh@Sn] and the first triply-fused stannide, [Rh@Sn]

Synthesis, Structure, and Properties of the Layered Oxide Chalcogenides Sr2CuO2Cu2S2 and Sr2CuO2Cu2Se2

Synthesis, characterization, and study of octanuclear iron-oxo clusters containing a redox-active Fe4O4-cubane core.

Temperature dependence of the spin state and geometry in tricobalt paddlewheel complexes with halide axial ligands

The interaction of gold(I) cations with 1,3-dienes.

The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?

The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H.

The structural landscape in 14-vertex clusters of silicon, M@Si14: when two bonding paradigms collide.

The synergy between theory and experiment

Transition-metal-mediated activation of the heptaarsenide trianion: isolation of a diaryltetraarsenabutadienediide.