| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Coles, Sj
University of Southampton
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (29/29 displayed)
- 2023β,β-directly linked porphyrin ringscitations
- 2023N=8 armchair graphene nanoribbonscitations
- 2022Unprecedented platinum(II) coordination compound of sterically hindered 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine ligand
- 2022Aryl, bi-functionalised imidazo[4,5-f]-1,10-phenanthroline ligands and their luminescent rhenium(I) complexescitations
- 2021Spectroscopic, structural and DFT studies of luminescent Pt(II) and Ag(I) complexes with an asymmetric 2,2'-bipyridine chelating ligandcitations
- 2021Insights into the structure-property relationship of pharmaceutical co-crystals: charge density and quantum chemical approachescitations
- 2020Oxidopolyborate chemistrycitations
- 2020Oxidopolyborate anions templated by transition-metal complex cations: Self-assembled syntheses and structural studies (XRD) of [Co(NH3)6]2[B4O5(OH)4]3·11H2O, [Ni(phen)3][B7O9(OH)5]·9.5H2O and [Zn(dac)2(H2O)2][B7O9(OH)5]·H2Ocitations
- 2019Syntheses, X-ray structures and characterisation of luminescent chromium(III) complexes incorporating 8-quinolinato ligandscitations
- 2019Synthesis, characterisation and electrochemistry of eight Fe coordination compounds containing substituted 2-(1-(4-R-phenyl-1H-1,2,3-triazol-4-yl)pyridine ligands, R = CH3, OCH3, COOH, F, Cl, CN, H and CF3citations
- 2019Highly efficient fullerene and non-fullerene based ternary organic solar cells incorporating a new tetrathiocin-cored semiconductorcitations
- 2018Synthesis, characterisation and electrochemistry of eight Fe coordination compounds containing substituted 2-(1-(4-R-phenyl-1H-1,2,3-triazol-4-yl)pyridine ligands, R = CH3, OCH3, COOH, F, Cl, CN, H and CF3citations
- 2018Two 1-D coordination polymers containing zinc(II) hexaborates: [Zn(en{B6O7(OH)6}]2H2O (en =1,2-diaminoethane) and [Zn(pn{B6O7(OH)6}]1.5H2O (pn = 1,2-diaminopropane)citations
- 2017Synthesis, XRD studies and NLO properties of [p-H2NC6H4CH2NH3][B5O6(OH)4]·1/2H2O and NLO properties of some related pentaborate(1−) saltscitations
- 2017Mechanosynthesis of coordination polymers based on dithiophosphato and dithiophosphonato NiII complexes and 1,4-di(3-pyridinyl)buta-1,3-diyne ligandcitations
- 2017Structural organization in the trimethylamine iodine monochloride complexcitations
- 2013A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoatescitations
- 2013The competition between halogen bonds (Br???O) and C–H???O hydrogen bonds: the structure of the acetone–bromine complex revisitedcitations
- 2010Seven 3-methylidene-1H-indol-2(3H)-ones related to the multiple-receptor tyrosine kinase inhibitor sunitinibcitations
- 2010A chiral ferromagnetic molecular metalcitations
- 2008Synthesis, structure, and supramolecular architecture of benzonitrile and pyridine adducts of bis(pentafluorophenyl)zinc: pentafluorophenyl-aryl interactions versus homoaromatic pairingcitations
- 2006Synthesis and X-ray characterization of the organotriboroxinate salts [Me3NCH2CH2OH][Ph4B3O3] and [NEt3H][Ph3B3O3(OH)], and the X-ray structure of the triarylboroxine, (4-MeOC6H4)(3)B3O3citations
- 2006New pyridyl modified phosphines: Synthesis and late transition-metal coordination studiescitations
- 2006The formation and isolation of benzisothiazole rings from the reactions of oxime-thiophenolate ligandscitations
- 2005Intramolecular and intermolecular N-H···F-C hydrogen-bonding interactions in amine adducts of tris(pentafluorophenyl)borane and tris(pentafluorophenyl)alanecitations
- 2004Syntheses, spectroscopic and molecular quadratic nonlinear optical properties of dipolar ruthenium(II) complexes of the ligand 1,2-phenylenebis(dimethylarsine)citations
- 2004Mixed valence Mn(II)/Mn(III) [3 x 3] grid complexes: structural, electrochemical, spectroscopic, and magnetic propertiescitations
- 2003Synthesis and characterisation of a series of Group 7 metal 2,2,2,2-dicarbonylbis(triorganophosphine)-arachno-2-metallatetraboranes, M(CO)(2)L-2(B3H8) (M=Re, Mn); crystal and molecular structures of Re(CO)(2)(dppf)(B3H8) and Mn(CO)(2)(dppe)(B3H8)citations
- 2002Synthesis, crystal structure, and enhancement of the efficacy of metronidazole against Entamoeba histolytica by complexation with palladium(II), platinum(II), or copper(II)
Places of action
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article
A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
Abstract
An NMR crystallographic approach incorporating multinuclear solid state NMR (SSNMR), X-ray structure determinations and density functional theory (DFT) are used to characterise the H bonding arrangements in benzoic acid (BZA) and the corresponding Group I alkali metal hydrogen dibenzoates (HD) systems. Since the XRD data often cannot precisely confirm the proton position within the hydrogen bond, the relationship between the experimental SSNMR parameters and the ability of gauge included plane augmented wave (GIPAW) DFT to predict them becomes a powerful constraint that can assist with further structure refinement. Both the H-1 and C-13 MAS NMR methods provide primary descriptions of the H bonding via accurate measurements of the H-1 and C-13 isotropic chemical shifts, and the individual C-13 chemical shift tensor elements; these are unequivocally corroborated by DFT calculations, which together accurately describe the trend of the H bonding strength as the size of the monovalent cation changes. In addition, O-17 MAS and DOR NMR form a powerful combination to characterise the O environments, with the DOR technique providing highly resolved O-17 NMR data which helps verify unequivocally the number of inequivalent O positions for the conventional O-17 MAS NMR to process. Further multinuclear MAS and static NMR studies involving the quadrupolar Li-7, K-39, Rb-87 and Cs-133 nuclei, and the associated DFT calculations, provide trends and a corroboration of the H bond geometry which assist in the understanding of these arrangements. Even though the crystallographic H positions in each H bonding arrangement reported from the single crystal X-ray studies are prone to uncertainty, the good corroboration between the measured and DFT calculated chemical shift and quadrupole tensor parameters for the Group I alkali species suggest that these reported H positions are reliable.