David Rankin

2015

A computational analysis of the apparent nido vs. hypho conflict: Are we dealing with six- or eight-vertex open-face diheteroboranes?

Nunes, J. P. F., Holub, J., Rankin, D. W. H., Wann, D. A. & Hnyk, D., 14 Jul 2015, In: Dalton Transactions. 44, 26, p. 11819-11826 8 p.

Research output: Contribution to journal › Article › peer-review

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2014

Equilibrium Gas-Phase Structures of Sodium Fluoride, Bromide, and Iodide Monomers and Dimers

Wann, D. A., Rankin, D. W. H., McCaffrey, P. D., Martin, J. M. L. & Mawhorter, R. J., 13 Mar 2014, In: The Journal of Physical Chemistry A. 118, 10, p. 1927-1935 9 p.

Research output: Contribution to journal › Article › peer-review

2013

Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide

Wann, D. A., Bil, A., Lane, P. D., Robertson, H. E., Rankin, D. W. H. & Block, E., Jun 2013, In: Structural chemistry. 24, 3, p. 827-835 9 p.

Research output: Contribution to journal › Article › peer-review

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

Morrison, C., Reilly, A. M., Wann, D., Gutmann, M. J., Jura, M. & Rankin, D., Jun 2013, In: Journal of Applied Crystallography. 46, Part 3, p. 656-662 7 p.

Research output: Contribution to journal › Article › peer-review

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2012

Dimethylalkoxygallanes: monomeric versus dimeric gas-phase structures

Knapp, C. E., Wann, D. A., Bil, A., Schirlin, J. T., Robertson, H. E., Mcmillan, P. F., Rankin, D. W. H. & Carmalt, C. J., 5 Mar 2012, In: Inorganic Chemistry. 51, 5, p. 3324-3331

Research output: Contribution to journal › Article › peer-review

2011

Blunting of adaptive responses to resistance exercise training in women over 75 y

Greig, C. A., Gray, C., Rankin, D., Young, A., Mann, V., Noble, B. & Atherton, P. J., Nov 2011, In: Experimental gerontology. 46, 11, p. 884-890 7 p.

Research output: Contribution to journal › Article › peer-review

Synthesis and biological evaluation of new opioid agonist and neurokinin-1 antagonist bivalent ligands

Vardanyan, R., Kumirov, V. K., Nichol, G. S., Davis, P., Liktor-Busa, E., Rankin, D., Varga, E., Vanderah, T., Porreca, F., Lai, J. & Hruby, V. J., 15 Oct 2011, In: Bioorganic and Medicinal Chemistry. 19, 20, p. 6135-6142

Research output: Contribution to journal › Article › peer-review

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye-Waller factors

Morrison, C., Reilly, A. M., Rankin, D. & McLean, K. R., Jul 2011, In: Acta Crystallographica Section A: Foundations of Crystallography. 67, 4, p. 346-356

Research output: Contribution to journal › Article › peer-review

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The Gas-Phase Equilibrium Structures of Si₈O₁₂(OSiMe₃)₈ and Si₈O₁₂(CHCH₂)₈

Wann, D. A., Dickson, C. N., Lickiss, P. D., Robertson, H. E. & Rankin, D. W. H., 4 Apr 2011, In: Inorganic Chemistry. 50, p. 2988-2994 7 p.

Research output: Contribution to journal › Article › peer-review

Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation

Masters, S. L., Mackie, I. D., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Parsons, S., 1 Apr 2011, In: Structural chemistry. 22, 2, p. 279-285 7 p.

Research output: Contribution to journal › Article › peer-review

Gas-phase structures of 1-adamantylphosphines, PH_n(1-Ad)_3-n (n =1-3)

Wann, D. A., Turner, A., Goerlich, J. R., Kettle, L. J., Schmutzler, R. & Rankin, D. W. H., 2011, In: Structural chemistry. 22, 2, p. 263-267 5 p.

Research output: Contribution to journal › Article › peer-review

Why is the antipodal effect in closo-1-SB₉H₉ so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods

Hnyk, D., Wann, D. A., Holub, J., Samdal, S. & Rankin, D. W. H., 2011, In: Dalton Transactions. 40, 21, p. 5734-5737 4 p.

Research output: Contribution to journal › Article › peer-review

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2010

Anisotropy of indirect couplings and accurate molecular structures of 1,2-and 1,3-difluorobenzenes by combined analysis of gas electron diffraction, rotational spectroscopy and liquid crystal NMR data

Brown, E. M., Wann, D. A. & Rankin, D. W. H., 15 Dec 2010, In: Journal of Molecular Structure. 984, 1-3, p. 102-110 9 p.

Research output: Contribution to journal › Article › peer-review

Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates

Defonsi Lestard, M. E., Tuttolomondo, M. E., Varetti, E. L., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., 15 Dec 2010, In: Journal of Molecular Structure. 984, 1-3, p. 376-382 7 p.

Research output: Contribution to journal › Article › peer-review

Experimental and theoretical structure and vibrational analysis of ethyl trifluoroacetate, CF₃CO₂CH₂CH₃

Defonsi Lestard, M. E., Eugenia Tuttolomondo, M., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., Oct 2010, In: Journal of Raman Spectroscopy. 41, 10, p. 1357-1368 12 p.

Research output: Contribution to journal › Article › peer-review

Gas-phase structure, rotational barrier and vibrational properties of trimethylsilyl trifluoroacetate CF₃C(O)OSi(CH₃)₃: An experimental and computational study

Defonsi Lestard, M. E., Tuttolomondo, M. E., Varetti, E. L., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., 20 Aug 2010, In: Journal of Molecular Structure. 978, 1-3, p. 114-123 10 p.

Research output: Contribution to journal › Article › peer-review

Molecular structures of vinylarsine, vinyldichloroarsine and arsine studied by gas-phase electron diffraction and quantum chemical calculations

Noble-Eddy, R., Masters, S. L., Rankin, D. W. H., Robertson, H. E. & Guillemin, J-C., 20 Aug 2010, In: Journal of Molecular Structure. 978, 1-3, p. 26-34 9 p.

Research output: Contribution to journal › Article › peer-review

Simulating thermal motion in crystalline phase-I ammonia

Reilly, A. M., Habershon, S., Morrison, C. A. & Rankin, D. W. H., 7 Apr 2010, In: The Journal of Chemical Physics. 132, 13, p. - 8 p., 134511.

Research output: Contribution to journal › Article › peer-review

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Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: diethyldichlorosilane

Montejo, M., Wann, D. A., Rodriguez Ortega, P. G., Robertson, H. E., Marquez, F., Rankin, D. W. H. & Lopez Gonzalez, J. J., 2010, In: Journal of Raman Spectroscopy. 41, 10, p. 1323-1330 8 p.

Research output: Contribution to journal › Article › peer-review

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

Reilly, A. M., Habershon, S., Morrison, C. & Rankin, D., 2010, In: Journal of Chemical Physics. 132, 9, 10 p., 094502.

Research output: Contribution to journal › Article › peer-review

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Does 2-methylacetophenone comply with steric inhibition of resonance? A direct experimental proof of its nonplanar conformation from a joint ab initio/electron diffraction analysis

Hnyk, D., Samdal, S., Exner, O., Wann, D. A. & Rankin, D. W. H., 2010, In: The Journal of Organic Chemistry (JOC). 75, p. 4939-4943 5 p.

Research output: Contribution to journal › Article › peer-review

Low Symmetry in Molecules with Heavy Peripheral Atoms. The Gas-Phase Structure of Perfluoro(methylcyclohexane), C₆F₁₁CF₃

Kafka, G. R., Masters, S. L., Wann, D. A., Robertson, H. E. & Rankin, D. W. H., 2010, In: The Journal of Physical Chemistry A. 114, p. 11022-11026 5 p.

Research output: Contribution to journal › Article › peer-review

The gas-phase structure and some reactions of the bulky primary silane (Me3Si)(3)CSiH3 and the solid-state structure of the bulky dialkyl disilane [(Me3Si)(3)CSiH2](2)

Masters, S. L., Rankin, D. W. H., Cordes, D. B., Baetz, K., Lickiss, P. D., Boag, N. M., Redhouse, A. D. & Whittaker, S. M., 2010, In: Dalton Transactions. 39, 39, p. 9353-9360 8 p.

Research output: Contribution to journal › Article › peer-review

2009

A conformational and vibrational study of CF₃COSCH₂CH₃

Defonsi Lestard, M. E., Eugenia Tuttolomondo, M., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., 7 Dec 2009, In: The Journal of Chemical Physics. 131, 21, 12 p., 214303.

Research output: Contribution to journal › Article › peer-review

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Gas-phase structure and new vibrational study of methyl trifluoroacetate (CF₃C(O)OCH₃)

Defonsi Lestard, M. E., Tuttolomondo, M. E., Varetti, E. L., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., Dec 2009, In: Journal of Raman Spectroscopy. 40, 12, p. 2053-2062 10 p.

Research output: Contribution to journal › Article › peer-review

Experimental Equilibrium Structures: Application of Molecular Dynamics Simulations to Vibrational Corrections for Gas Electron Diffraction

Wann, D. A., Zakharov, A. V., Reilly, A. M., McCaffrey, P. D. & Rankin, D. W. H., 27 Aug 2009, In: The Journal of Physical Chemistry A. 113, p. 9511-9520 10 p.

Research output: Contribution to journal › Article › peer-review

Structural Tungsten-Imido Chemistry: The Gas-Phase Structure of W(NBu^{t)₂(NHBu^t)₂ and the Solid-State Structures of Novel Heterobimetallic W/N/M (M = Rh, Pd, Zn) Species}

Choujaa, H., Cosham, S. D., Johnson, A. L., Kafka, G. R., Mahon, M. F., Masters, S. L., Molloy, K. C., Rankin, D. W. H., Robertson, H. E. & Wann, D. A., 2 Mar 2009, In: Inorganic Chemistry. 48, 5, p. 2289-2299 11 p.

Research output: Contribution to journal › Article › peer-review

Structures and Aggregation of the Methylamine−Borane Molecules, MenH3−nN·BH3 (n = 1−3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations

Aldridge, S., Downs, A. J., Tang, C. Y., Parsons, S., Clarke, M. C., Johnstone, R. D. L., Robertson, H. E., Rankin, D. W. H. & Wann, D. A., 18 Feb 2009, In: Journal of the American Chemical Society. 131, 6, p. 2231-2243 13 p.

Research output: Contribution to journal › Article › peer-review

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What makes the huge ³¹P-³¹P Coupling Constants in S(PF₂)₂ and Se(PF₂)₂ vary so much with temperature?

Reilly, A. M., Wann, D. A. & Rankin, D. W. H., 5 Feb 2009, In: The Journal of Physical Chemistry A. 113, p. 938-942 5 p.

Research output: Contribution to journal › Article › peer-review

Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF₃CO₂CH₂CF₃

Defonsi Lestard, M. E., Eugenia Tuttolomondo, M., Lelio Varetti, E., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., Jan 2009, In: Journal of Molecular Structure. 917, 2-3, p. 183-192 10 p.

Research output: Contribution to journal › Article › peer-review

Additivity of ring geometry distortion effects in unsaturated five-membered heterocyclic rings

Schirlin, J. T., Wann, D. A., Bone, S. F., Robertson, H. E. & Rankin, D. W. H., 2009, In: Journal of Molecular Structure. 922, 1-3, p. 103-108 6 p.

Research output: Contribution to journal › Article › peer-review

Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH₃)₃GeH

Roldan, M. L., Brandan, S. A., Masters (nee Hinchley), S. L., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Ben Altabef, A., 2009, In: Journal of Physical Chemistry A . 113, p. 5195-5204 10 p.

Research output: Contribution to journal › Article › peer-review

Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines?

Noble-Eddy, R., Masters, S. L., Rankin, D. W. H., Wann, D. A., Robertson, H. E., Khater, B. & Guillemin, J-C., 2009, In: Inorganic Chemistry. 48, p. 8603-8612 10 p.

Research output: Contribution to journal › Article › peer-review

The gas-phase structure of the decasilsesquioxane Si₁₀O₁₅H₁₀

Wann, D. A., Rataboul, F., Reilly, A. M., Robertson, H. E., Lickiss, P. D. & Rankin, D. W. H., 2009, In: Dalton Transactions. 2009, 34, p. 6843-6848 6 p.

Research output: Contribution to journal › Article › peer-review

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The gas-phase structure of the hexasilsesquioxane Si₆O₉(OSiMe₃)₆

Wann, D. A., Reilly, A. M., Rataboul, F., Lickiss, P. D. & Rankin, D. W. H., 2009, In: Zeitschrift fur naturforschung section b-A journal of chemical sciences. 64, p. 1269-1275 7 p.

Research output: Contribution to journal › Article › peer-review

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Unusual chalcogen-boron ring compounds: the gas-phase structures of 1,4-B₄S₂(NMe₂)₄ and related molecules

Wann, D. A., Robertson, H. E., Bramham, G., Bull, A. E. A., Norman, N. C., Russell, C. A. & Rankin, D. W. H., 2009, In: Dalton Transactions. 8, p. 1446-1449 4 p.

Research output: Contribution to journal › Article › peer-review

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Why are trimethylsilyl groups asymmetrically coordinated? Gas-phase molecular structures of 1-trimethylsilyl-1,2,3-benzotriazole and 2-trimethylsilyl-1,3-thiazole

Foerster, T., Wann, D. A., Robertson, H. E. & Rankin, D. W. H., 2009, In: Dalton Transactions. 16, p. 3026-3033 8 p.

Research output: Contribution to journal › Article › peer-review

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2008

Dimethylalkoxygallane incorporating a donor-functionalised alkoxide: the monomeric gas-phase structure

Knapp, C. E., Carmalt, C. J., McMillan, P. F., Wann, D. A., Robertson, H. E. & Rankin, D. W. H., Oct 2008, In: Dalton Transactions. 48, p. 6880-6882 3 p.

Research output: Contribution to journal › Article › peer-review

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The phonon spectrum of phase-I ammonia: Reassignment of lattice mode symmetries from combined molecular and lattice dynamics calculations

Reilly, A. M., Middlemiss, D. S., Siddick, M. M., Wann, D. A., Ackland, G. J., Wilson, C. C., Rankin, D. W. H. & Morrison, C. A., 14 Feb 2008, In: The Journal of Physical Chemistry A. 112, 6, p. 1322-1329 8 p.

Research output: Contribution to journal › Article › peer-review

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Accurate gas-phase experimental structures of octasilsesquioxanes (Si₈O₁₂X₈; X = H, Me)

Wann, D. A., Less, R. J., Rataboul, F., McCaffrey, P. D., Reilly, A. M., Robertson, H. E., Lickiss, P. D. & Rankin, D. W. H., 2008, In: Organometallics. 27, p. 4183-4187 5 p.

Research output: Contribution to journal › Article › peer-review

Accurate structures from combined gas electron diffraction and liquid crystal NMR data; the importance of anisotropy of indirect couplings for 1,4-difluorobenzene

Brown, E. M., McCaffrey, P. D., Wann, D. A. & Rankin, D., 2008, In: Physical Chemistry Chemical Physics. 10, 5, p. 738-742 5 p.

Research output: Contribution to journal › Article › peer-review

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Extremely narrow SiON angles in siloxy-substituted nitrogen-containing rings: a computational investigation

Foerster, T., Wann, D. A. & Rankin, D. W. H., 2008, In: Dalton Transactions. 43, p. 5999-6004 6 p.

Research output: Contribution to journal › Article › peer-review

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Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases

Wann, D. A., Gronde, I., Foerster, T., Hayes, S. A., Masters, S. L., Robertson, H. E., Mitzel, N. W. & Rankin, D. W. H., 2008, In: Dalton Transactions. 2008, 29, p. 3817-3823 7 p.

Research output: Contribution to journal › Article › peer-review

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Molecular structures of M(Bu^t)₃ (M = Al, Ga, In) using gas-phase electron diffraction and ab initio calculations: experimental and computational evidence for charge-transfer processes leading to photodissociation

Keys, A., Brain, P. T., Morrison, C. A., Callender, R. L., Smart, B. A., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Barron, A. R., 2008, In: Dalton Transactions. 3, p. 404-410 7 p.

Research output: Contribution to journal › Article › peer-review

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More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations

Noble-Eddy, R., Masters, S. L., Rankin, D. W. H., Wann, D. A., Khater, B. & Guillemin, J-C., 2008, In: Dalton Transactions. 2008, 37, p. 5041-5047 7 p.

Research output: Contribution to journal › Article › peer-review

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The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB₁₁H₁₁, determined by the concerted use of electron diffraction and computational methods

Hnyk, D., Wann, D. A., Holub, J., Buehl, M., Robertson, H. E. & Rankin, D. W. H., 2008, In: Dalton Transactions. 1, p. 96-100 5 p.

Research output: Contribution to journal › Article › peer-review

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2007

Additivity of ring distortions in halogen-substituted aromatics: a gas-phase electron diffraction and computational study

Wann, D. A., Masters, S. L., Robertson, H. E. & Rankin, D. W. H., 2007, In: The Journal of Physical Chemistry A. 111, p. 7882-7887 6 p.

Research output: Contribution to journal › Article › peer-review

Conformations, structures, and vibrational spectra of triethylchloro- and triethylbromosilane using theoretical methods, gas-phase electron diffraction, and IR and Raman spectroscopy

Montejo, M., Wann, D. A., Partal Urena, F., Marquez, F., Rankin, D. W. H. & Lopez-Gonzalez, J. J., 2007, In: The Journal of Physical Chemistry A. 111, p. 2870-2878 9 p.

Research output: Contribution to journal › Article › peer-review

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Reilly, A. M., Wann, D. A., Morrison, C. A. & Rankin, D. W. H., 2007, In: Chemical Physics Letters. 448, 1-3, p. 61-64 4 p.

Research output: Contribution to journal › Article › peer-review

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Gas-phase structure, rotational barrier, and vibrational properties of methyl methanethiosulfonate, CH₃SO₂SCH₃: An experimental and computational study

Tuttolomondo, M. E., Navarro, A., Ruiz, T. P., Varetti, E. L., Hayes, S. A., Wann, D. A., Robertson, H. E., Rankin, D. W. H. & Altabef, A. B., 2007, In: The Journal of Physical Chemistry A. 111, p. 9952-9960 9 p.

Research output: Contribution to journal › Article › peer-review

David Rankin

Research output

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