Publications
87 results found
Hunt PA, Kirchner B, Gould IR, 2007, The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions, Australian Journal of Chemistry, Vol: 60, Pages: 9-14-9-14
Britovsek GJP, Ugolotti J, Hunt P, et al., 2006, Lewis and Bronsted multifunctionality: an unusual heterocycle from the reaction of bis(pentafluorophenyl)borinic acid with nitriles, Chem. Commun., Pages: 1295-1297-1295-1297
The combination of Lewis and Bronsted acidity as well as Lewis basicity in (CF)BOH results in a remarkable reactivity towards organonitriles to give novel heterocyclic compounds containing a BOBOCN six-membered ring.
Kossmann S, Thar J, Kirchner B, et al., 2006, Cooperativity in ionic liquids, The Journal of Chemical Physics, Vol: 124, Pages: 174506-174506
Hunt PA, Gould IR, 2006, Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods, The Journal of Physical Chemistry A, Vol: 110, Pages: 2269-2282-2269-2282
Hunt PA, Kirchner B, Welton T, 2006, Characterising the Electronic Structure of Ionic Liquids: An Examination of the 1-Butyl-3-Methylimidazolium Chloride Ion Pair, Chemistry � A European Journal, Vol: 12, Pages: 6762-6775, ISSN: 1521-3765
Hunt PA, 2006, The simulation of imidazolium-based ionic liquids, Molecular Simulation, Vol: 32, Pages: 1-10-1-10
Hunt P, Sprik M, 2005, On the Position of the Highest Occupied Molecular Orbital in Aqueous Solutions of Simple Ions, ChemPhysChem: a European journal of chemical physics and physical chemistry, Vol: 6, Pages: 1805-1808, ISSN: 1439-7641
Hunt PA, Robb MA, 2005, Systematic Control of Photochemistry: The Dynamics of Photoisomerization of a Model Cyanine Dye, Journal of the American Chemical Society, Vol: 127, Pages: 5720-5726-5720-5726
Blancafort L, Hunt P, Robb MA, 2005, Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping, Journal of the American Chemical Society, Vol: 127, Pages: 3391-3399-3391-3399
Weingart O, Migani A, Olivucci M, et al., 2004, Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical Dynamics, The Journal of Physical Chemistry A, Vol: 108, Pages: 4685-4693-4685-4693
Hunt P, Sprik M, Vuilleumier R, 2003, Thermal versus electronic broadening in the density of states of liquid water, Chemical Physics Letters, Vol: 376, Pages: 68-74, ISSN: 0009-2614
Worth GA, Hunt P, Robb MA, 2003, Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations, The Journal of Physical Chemistry A, Vol: 107, Pages: 621-631-621-631
Paterson MJ, Hunt PA, Robb MA, et al., 2002, Non-Adiabatic Direct Dynamics Study of Chromium Hexacarbonyl Photodissociation, The Journal of Physical Chemistry A, Vol: 106, Pages: 10494-10504-10494-10504
Boggio-Pasqua M, Bearpark MJ, Hunt PA, et al., 2002, Dihydroazulene/Vinylheptafulvene Photochromism: A Model for One-Way Photochemistry via a Conical Intersection, Journal of the American Chemical Society, Vol: 124, Pages: 1456-1470-1456-1470
Robb MA, Blancafort L, Fernandez E, et al., 2001, Conical intersections in non-adiabatic chemistry: Applications to photochemical and electron transfer processes., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 221, Pages: U292-U292, ISSN: 0065-7727
Wesendrup R, Hunt T, Schwerdtfeger P, 2000, Relativistic coupled cluster calculations for neutral and singly charged Au[sub 3] clusters, The Journal of Chemical Physics, Vol: 112, Pages: 9356-9362-9356-9362
Sanchez-Galvez A, Hunt P, Robb MA, et al., 2000, Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines (Abstract), Journal of the American Chemical Society, Vol: 122, Pages: 2911-2924
Hunt P, Schwerdtfeger P, 1999, Symmetry-Broken Inversion Structures for Group 15 EX3 Halides, Advances in Molecular Structure Research, Editors: Hargittai, Hargittai
Nielson AJ, Hunt PA, Rickard CEF, et al., 1997, d<sup>2</sup> Complexes of tungsten containing p-toluonitrile as a four- or two-electron donor and oxidative addition giving the two-electron donor acylimido ligand NCOC<inf>6</inf>H<inf>4</inf>Me-4, Journal of the Chemical Society - Dalton Transactions, Pages: 3311-3317, ISSN: 0300-9246
Reaction of benzonitrile with WCl6 in the presence of CCl2CCl2 gave the complex [{WCl4(NCPh)}x] of undetermined structure which does not show equivalent chemistry to the d0 complexes [{WCl4(PhC2Ph)}2] and [{WCl4(NPh)}2]. The complex [WCl2(η2-NCC6H4Me-4)(PMe 3)3] 1 can be prepared by reduction of [WCl4(PMe3)3] with 2 equivalents of Na/Hg amalgam in the presence of p-toluonitrile. The nitrile carbon in the 13C-{1H} NMR spectrum appears at δ 232.2 consistent with a four-electron donor nitrile ligand. Reaction of [WCl2(NC6H3Pri2-2,6)(PMe3)3] with purified p-toluonitrile in refluxing toluene or reduction of [WCl3(NC6H3Pri2-2,6)(PMe3)2] in benzene with 1 equivalent of Na/Hg amalgam in the presence of p-toluonitrile led to [WCl3(NC6H3Pri2-2,6)(η2-NCC6H4Me-4)(PMe 3)J 2 as shown by 1H, 13C-{1H} and 31P-{1H} NMR spectroscopy. The position of the nitrile carbon in the 13C-{1H} NMR spectrum (δ 178.9) is consistent with a two-electron donor nitrile ligand. Reaction of [WCl2(NC6H3Pri2-2,6)(PMe3)3] with unpurified p-toluonitrile gave [WCl2(NC6H3Pri2-2,6)(NCOC6H4Me-4)-(OPMe3)(PMe 3)] 3 in addition to 2. A crystal structure determination showed cis orientated imido and acylimido ligands [W-N 1.769(5) and 1.823(6) Å, W-N-C 174.5(5) and 158.9(5)°], cis-chloro ligands and a cis orientation of the PMe3 and OPMe3 ligands. The bond lengths and angles about the NCOPh function are not significantly different to those of a variety of uncomplexed organic amide groups. Hartree-Fock and density-functional calculations performed on the model complex [WCl2(NMe)(NCOH)(OPH3)(PH3)] 4 showed structural parameters in good agreement with those of 3 when the phenyl groups were removed. An NBO (natural bond orbital) analysis of the W-NMe bond generated one σ and two π bonds between nitrogen s and p atomic orbitals (AOs) and tungsten d AOs. The nitrogen of the NCOH ligand binds to tungsten via one σ and one π bond. In contrast to the NMe ligand, the NBO anal
Hubler K, Hunt PA, Maddock SM, et al., 1997, Examination of Metal-Silicon Bonding through Structural and Theoretical Studies of an Isostructural Set of Five-Coordinate Silyl Complexes, Os(SiR3)Cl(CO)(PPh3)2 (R = F, Cl, OH, Me), Organometallics, Vol: 16, Pages: 5076-5083-5076-5083
J Nielson A, A Hunt P, E F Rickard C, et al., 1997, d2 Complexes of tungsten containing p-toluonitrile as a four- or two-electron donor and oxidative addition giving the two-electron donor acylimido ligand NCOC6H4Me-4, J. Chem. Soc., Dalton Trans., Pages: 3311-3318-3311-3318
Hunt PA, Fischer T, Schwerdtfeger P, 1997, Trends in Inversion Barriers of Group 15 Compounds. 3. Are Fluorinated Pyridone Derivatives Planar or Nonplanar?, Journal of Organic Chemistry, Vol: 62, Pages: 8063-8070-8063-8070
Hunt P, Schwerdtfeger P, 1996, Are the Compounds InH3 and TlH3 Stable Gas Phase or Solid State Species?, Inorganic Chemistry, Vol: 35, Pages: 2085-2088-2085-2088
NIELSON AJ, BOYD PDW, CLARK GR, et al., 1995, HIGH-VALENT DIPHENYLACETYLENE COMPLEXES OF TUNGSTEN, DALTON TRANSACTIONS, Pages: 1153-1161, ISSN: 0300-9246
The W(4f(7/2)) binding energy of [{WCl4(PhC(2)Ph)}(2)] 1 obtained by X-ray photoelectron spectroscopy is similar to that of [{WCl4(NPh)}(2)] and is consistent with a d(0) tungsten (VI) formulation. The reaction of complex 1 and [NEt(4)][WCl5(PhC(2)Ph)] 2 with NaOH-EtOH gave cis-stilbene indicating considerable electron transfer from the metal to the co-ordinated alkyne. Reduction of complex 1 with 2 equivalents of sodium-mercury amalgam in the presence of phosphines gave the complexes [WCl3(PhC(2)Ph)L(2)] (L = PMe(3), PMe(2)Ph or PMePh(2)) with magnetic moments and W(4f(7/2)) binding energies similar to those of the d(1) tungsten(V) organoimido complex [WCl3(NPh)(PMe(3))(2)]. Decomposition of the alkyne complexes with NaOH-EtOH again gave cis-stilbene. The crystal structure of [WCl3(PhC(2)Ph)(PMe(3))(2)] 3 has been determined. The W-Cl bond trans to the alkyne ligand is long [2.479(3) Angstrom], and the W-C bond lengths [2.011(13) and 2.038(12) Angstrom] indicate a four-electron-donor alkyne ligand. The geometry is similar to that of [WCl3(NPh)(PMe(3))(2)]. Reduction of [{WCl4(PhC(2)Ph)}2] using 4 equivalents of sodium-mercury amalgam in the presence of phosphines gave the complexes [WCl2(PhC(2)Ph)L(3)] (L = PMe(3) or PMe(2)Ph) which again produced cis-stilbene on decomposition with NaOH-EtOH. The acetylenic carbon resonance at delta 223.15 in the C-13-{H-1} NMR spectrum of [WCl2(PhC(2)Ph)(PMe(3))(3)] 6 is also indicative of a four-electron-donor alkyne ligand. its W(4f(7/2)) binding energy is similar to [WCl2(NPh)(PMe(3))(3)] and is consistent with tungsten(IV). A crystal structure of complex 6 shows a similar ligand geometry to [WCl2(NPh)(PMe(3))(3)], and the W-C bond lengths [2.019(11) and 2.006(11) Angstrom] indicate a four-electron-donor alkyne ligand. Hartree-Fock and scattered wave X alpha calculations have been performed on the model complexes [WCl5(HC2H)](-) 8, [WCl3(HC2H)(PH3)(2)] 9 and [WCl2(HC2H)(PH3)(3)] 10. Molecular orbital and population analyses ind
Nielson AJ, Boyd PDW, Clark GR, et al., 1995, A d0 to d2 transformation of tungsten, promoted by formation of an organoimido ligand and involving disruption of the ��-perpendicular bonding component of co-ordinated diphenylacetylene, Polyhedron, Vol: 14, Pages: 1255 - 1257-1255 - 1257, ISSN: 0277-5387
Schwerdtfeger P, Boyd PDW, Fischer T, et al., 1994, Trends in Inversion Barriers of Group 15 Compounds. 2. Ab-Initio and Density Functional Calculations on Group 15 Fluorides, Journal of the American Chemical Society, Vol: 116, Pages: 9620-9633-9620-9633
Nielson AJ, Boyd PDW, Clark GR, et al., 1992, Evidence for high oxidation state character in tungsten alkyne complexes, Polyhedron, Vol: 11, Pages: 1419-1421
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