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Items: 49

1.

What's in a name? 'Coinage-metal' non-covalent bonds and their definition.

Legon AC, Walker NR.

Phys Chem Chem Phys. 2018 Jul 11. doi: 10.1039/c8cp03432j. [Epub ahead of print]

PMID:
29993059
2.

Dispersion and polar flattening: noble gas-halogen complexes.

Legon AC, Sharapa D, Clark T.

J Mol Model. 2018 Jun 22;24(7):172. doi: 10.1007/s00894-018-3711-y.

PMID:
29934938
3.

Molecular geometries and other properties of H2O⋯AgI and H3N⋯AgI as characterised by rotational spectroscopy and ab initio calculations.

Medcraft C, Gougoula E, Bittner DM, Mullaney JC, Blanco S, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2017 Dec 21;147(23):234308. doi: 10.1063/1.5008744.

PMID:
29272951
5.

Solid-state chemistry and applications: general discussion.

Aakeröy CB, Alavi S, Beyeh NK, Brammer L, Branca M, Bryce DL, Christopherson JC, Clark T, Cottrell SJ, Del Bene JE, Dichiarante V, Edwards AJ, Erdelyi M, Esterhuysen C, Fourmigué M, Friščić T, Kennepohl P, Legon AC, Lloyd GO, Murray JS, Mustoe CL, Pennington WT, Rosokha SV, Roy Choudhury A, Scheiner S, Szell PMJ, Taylor MS, Tsuzuki S.

Faraday Discuss. 2017 Oct 13;203:459-483. doi: 10.1039/c7fd90064c. No abstract available.

PMID:
28967659
6.

Computational approaches and sigma-hole interactions: general discussion.

Aakeröy CB, Alavi S, Brammer L, Bryce DL, Clark T, Del Bene JE, Edwards AJ, Esterhuysen C, Guru Row TN, Kennepohl P, Legon AC, Lloyd GO, Murray JS, Pennington WT, Politzer P, Riley KE, Rosokha SV, Scheiner S, Tsuzuki S, Vargas-Baca I.

Faraday Discuss. 2017 Sep 29. doi: 10.1039/c7fd90061a. [Epub ahead of print] No abstract available.

PMID:
28960014
7.

Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea.

Mullaney JC, Medcraft C, Tew DP, Lewis-Borrell L, Golding BT, Walker NR, Legon AC.

Phys Chem Chem Phys. 2017 Sep 20;19(36):25080-25085. doi: 10.1039/c7cp04315e.

PMID:
28880033
8.

Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions.

Legon AC.

Phys Chem Chem Phys. 2017 Jun 14;19(23):14884-14896. doi: 10.1039/c7cp02518a.

PMID:
28561824
9.

Geometries of H2S⋯MI (M = Cu, Ag, Au) complexes studied by rotational spectroscopy: The effect of the metal atom.

Medcraft C, Bittner DM, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2016 Nov 21;145(19):194306.

PMID:
27875874
10.

Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy.

Shaw RA, Hill JG, Legon AC.

J Phys Chem A. 2016 Oct 4. [Epub ahead of print]

PMID:
27700095
11.

Highly Unsaturated Platinum and Palladium Carbenes PtC3 and PdC3 Isolated and Characterized in the Gas Phase.

Bittner DM, Zaleski DP, Tew DP, Walker NR, Legon AC.

Angew Chem Weinheim Bergstr Ger. 2016 Mar 7;128(11):3832-3835. Epub 2016 Feb 15.

12.

H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.

Stephens SL, Tew DP, Walker NR, Legon AC.

Phys Chem Chem Phys. 2016 Jul 28;18(28):18971-7. doi: 10.1039/c6cp03512d. Epub 2016 Jun 29.

13.

Gas phase complexes of H3NCuF and H3NCuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OCCuX and H3NCuX.

Bittner DM, Stephens SL, Zaleski DP, Tew DP, Walker NR, Legon AC.

Phys Chem Chem Phys. 2016 May 21;18(19):13638-45. doi: 10.1039/c6cp01368f. Epub 2016 May 3.

PMID:
27139221
15.

Highly Unsaturated Platinum and Palladium Carbenes PtC3 and PdC3 Isolated and Characterized in the Gas Phase.

Bittner DM, Zaleski DP, Tew DP, Walker NR, Legon AC.

Angew Chem Int Ed Engl. 2016 Mar 7;55(11):3768-71. doi: 10.1002/anie.201511646. Epub 2016 Feb 16.

16.

Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations.

Mullaney JC, Zaleski DP, Tew DP, Walker NR, Legon AC.

Chemphyschem. 2016 Apr 18;17(8):1154-8. doi: 10.1002/cphc.201501179. Epub 2016 Feb 25.

PMID:
26812549
17.

Interaction of a pseudo-π C-C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations.

Zaleski DP, Mullaney JC, Bittner DM, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2015 Oct 28;143(16):164314. doi: 10.1063/1.4934539.

PMID:
26520520
18.

Intramolecular competition between n-pair and π-pair hydrogen bonding: Microwave spectrum and internal dynamics of the pyridine-acetylene hydrogen-bonded complex.

Mackenzie RB, Dewberry CT, Coulston E, Cole GC, Legon AC, Tew DP, Leopold KR.

J Chem Phys. 2015 Sep 14;143(10):104309. doi: 10.1063/1.4929997.

PMID:
26374037
19.

An Isolated Complex of Ethyne and Gold Iodide Characterized by Broadband Rotational Spectroscopy and Ab initio Calculations.

Mullaney JC, Stephens SL, Zaleski DP, Sprawling MJ, Tew DP, Walker NR, Legon AC.

J Phys Chem A. 2015 Sep 17;119(37):9636-43. doi: 10.1021/acs.jpca.5b06593. Epub 2015 Sep 4.

PMID:
26305995
20.

The σ-hole interaction between sulfur hexafluoride and ammonia characterised by broadband rotational spectroscopy.

Bittner DM, Zaleski DP, Stephens SL, Walker NR, Legon AC.

Chemphyschem. 2015 Aug 24;16(12):2630-4. doi: 10.1002/cphc.201500455. Epub 2015 Jul 14.

PMID:
26175274
21.

Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C2H2CuF.

Zaleski DP, Stephens SL, Tew DP, Bittner DM, Walker NR, Legon AC.

Phys Chem Chem Phys. 2015 Jul 15;17(29):19230-7. doi: 10.1039/c5cp02248g.

22.

A monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations.

Bittner DM, Zaleski DP, Stephens SL, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2015 Apr 14;142(14):144302. doi: 10.1063/1.4916391.

PMID:
25877573
23.

Chemistry in laser-induced plasmas: formation of M-C≡C-Cl (M = Ag or Cu) and their characterization by rotational spectroscopy.

Zaleski DP, Tew DP, Walker NR, Legon AC.

J Phys Chem A. 2015 Mar 26;119(12):2919-25. doi: 10.1021/acs.jpca.5b01861. Epub 2015 Mar 10.

24.

Halogen bonding in the gas phase: a comparison of the iodine bond in B⋯ICl and B⋯ICF3 for simple Lewis Bases B.

Hill JG, Legon AC, Tew DP, Walker NR.

Top Curr Chem. 2015;358:43-77. doi: 10.1007/128_2014_574.

PMID:
25467533
25.

Changes in the geometries of C₂H₂ and C₂H₄ on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations.

Stephens SL, Bittner DM, Mikhailov VA, Mizukami W, Tew DP, Walker NR, Legon AC.

Inorg Chem. 2014 Oct 6;53(19):10722-30. doi: 10.1021/ic501899c. Epub 2014 Sep 18.

PMID:
25233123
26.

On the directionality and non-linearity of halogen and hydrogen bonds.

Hill JG, Legon AC.

Phys Chem Chem Phys. 2015 Jan 14;17(2):858-67. doi: 10.1039/c4cp03376k. Epub 2014 Aug 20.

PMID:
25141075
27.

A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B···XY and B···HX, where X and Y are halogen atoms.

Legon AC.

Phys Chem Chem Phys. 2014 Jun 28;16(24):12415-21. doi: 10.1039/c4cp01444h. Erratum in: Phys Chem Chem Phys. 2014 Dec 7;16(45):25199.

PMID:
24827860
28.

Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations.

Stephens SL, Zaleski DP, Mizukami W, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2014 Mar 28;140(12):124310. doi: 10.1063/1.4868035.

PMID:
24697444
29.

Distortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag-Cl characterised by rotational spectroscopy and ab initio calculations.

Stephens SL, Mizukami W, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2012 Nov 7;137(17):174302. doi: 10.1063/1.4761895.

PMID:
23145726
30.

Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations.

Stephens SL, Mizukami W, Tew DP, Walker NR, Legon AC.

J Chem Phys. 2012 Feb 14;136(6):064306. doi: 10.1063/1.3683221.

PMID:
22360186
31.

CMM-RS potential for characterization of the properties of the halogen-bonded OC-Cl2 complex, and a comparison with hydrogen-bonded OC-HCl.

Springer SD, Rivera-Rivera LA, McElmurry BA, Wang Z, Leonov II, Lucchese RR, Legon AC, Bevan JW.

J Phys Chem A. 2012 Feb 2;116(4):1213-23. doi: 10.1021/jp209870x. Epub 2012 Jan 23.

PMID:
22176491
32.
33.

Molecular geometries of H2S···ICF3 and H2O···ICF3 characterised by broadband rotational spectroscopy.

Stephens SL, Walker NR, Legon AC.

Phys Chem Chem Phys. 2011 Dec 21;13(47):21093-101. doi: 10.1039/c1cp22339a. Epub 2011 Oct 24.

PMID:
22025059
34.

Internal rotation and halogen bonds in CF3I···NH3 and CF3I···N(CH3)3 probed by broadband rotational spectroscopy.

Stephens SL, Walker NR, Legon AC.

Phys Chem Chem Phys. 2011 Dec 14;13(46):20736-44. doi: 10.1039/c1cp21854a. Epub 2011 Oct 14.

PMID:
21997343
35.

A prototype transition-metal olefin complex C2H4···AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods.

Stephens SL, Tew DP, Mikhailov VA, Walker NR, Legon AC.

J Chem Phys. 2011 Jul 14;135(2):024315. doi: 10.1063/1.3604821.

PMID:
21766950
36.
37.

Monohydrates of cuprous chloride and argentous chloride: H2O⋅⋅⋅CuCl and H2O⋅⋅⋅AgCl characterized by rotational spectroscopy and ab initio calculations.

Mikhailov VA, Roberts FJ, Stephens SL, Harris SJ, Tew DP, Harvey JN, Walker NR, Legon AC.

J Chem Phys. 2011 Apr 7;134(13):134305. doi: 10.1063/1.3561305.

PMID:
21476753
38.

The halogen bond: an interim perspective.

Legon AC.

Phys Chem Chem Phys. 2010 Jul 28;12(28):7736-47. doi: 10.1039/c002129f. Epub 2010 May 21.

PMID:
20495729
39.

Experimental detection and properties of H2O...Ag-Cl and H2S...Ag-Cl by rotational spectroscopy.

Harris SJ, Legon AC, Walker NR, Wheatley DE.

Angew Chem Int Ed Engl. 2010;49(1):181-3. doi: 10.1002/anie.200905799. No abstract available.

PMID:
19943311
40.

An investigation of the molecular geometry and electronic structure of nitryl chloride by a combination of rotational spectroscopy and ab initio calculations.

Francis SG, Harvey JN, Walker NR, Legon AC.

J Chem Phys. 2008 May 28;128(20):204305. doi: 10.1063/1.2920487.

PMID:
18513017
41.

N2-Cu-F: a complex of dinitrogen and cuprous fluoride characterized by rotational spectroscopy.

Francis SG, Matthews SL, Poleshchuk OKh, Walker NR, Legon AC.

Angew Chem Int Ed Engl. 2006 Sep 25;45(38):6341-3. No abstract available.

PMID:
16937427
42.
44.

Halogen bonding: a new interaction for liquid crystal formation.

Nguyen HL, Horton PN, Hursthouse MB, Legon AC, Bruce DW.

J Am Chem Soc. 2004 Jan 14;126(1):16-7.

PMID:
14709037
46.
49.

Microwave spectrum and molecular structure of the carbon monoxide-hydrogen bromide molecular complex.

Keenan MR, Minton TK, Legon AC, Balle TJ, Flygare WH.

Proc Natl Acad Sci U S A. 1980 Oct;77(10):5583-7.

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