| 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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Light, Me
University of Southampton
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (23/23 displayed)
- 2017Titanate nanotubes and nanosheets as a mechanical reinforcement of water-soluble polyamic acidcitations
- 2016An amorphous titanium dioxide metal insulator metal selector device for resistive random access memory crossbar arrays with tunable voltage margincitations
- 2016Role and optimization of the active oxide layer in TiO2-based RRAMcitations
- 2015Aza-macrocyclic complexes of Group 1 cations:synthesis, structures and density functional theory studycitations
- 2013A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoatescitations
- 2013Chromium(V) oxide trichloride, and some pentachlorido-oxido-chromate(V) salts: structures and spectroscopic characterizationcitations
- 2011The conformation of tetrafluorinated methyl galactoside anomers: crystallographic and NMR studiescitations
- 2011Synthesis and structures of mono and binuclear nickel(II) thiolate complexes of a dicompartmental pseudo-macrocycle with N(imine)2S2 and N(oxime)2S2 metal-binding sitescitations
- 2011Structural characterization of the {3[?BPMTU]+ · 3[X]- · nH2O} salts (BPMTU = 1,3-bis(3-pyridylmethyl)-2-thiourea and X = Cl, Br, I). A polychlorine network based on O ··· Cl- and OH ··· Cl- interactions
- 2009Synthesis and spectroscopic characterization of tris(O,O '-ditolyl dithiophosphato) arsenic/antimony/bismuth(III) compounds: Crystal structures of [As{S2P(OC6H4Me-m)2}3]·0.5C6H14, [Sb{S2P(OC6H4Me-m)2}3] and [Bi{S2P(OC6H4Me-m)2}3]citations
- 2009Synthesis and characterization of adducts of bis(O,O '-ditolyl/dibenzyl dithiophosphato)cobalt(II) with pyridine: Crystal structures of [Co{S2P(OC6H4Me-p)(2)}(2)(C5H5N)(2)] and [Co{S2P(OC6H4Me-p)(2)}(2)(NH3)]citations
- 2009Structural and optical studies of local disorder sensitivity in natural organic–inorganic self-assembled semiconductorscitations
- 2008Crystal structure and antitumor activity of the novel zwitterionic complex of tri-n-Butyltin(IV) with 2-thiobarbituric acidcitations
- 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
- 2005Structures and physical properties of new ??-BEDT-TTF tris-oxalatometallate (III) salts containing chlorobenzene and halomethane guest moleculescitations
- 2005Structures and physical properties of new β′-BEDT-TTF tris-oxalatometallate (III) salts containing chlorobenzene and halomethane guest moleculescitations
- 2004Syntheses, spectroscopic and molecular quadratic nonlinear optical properties of dipolar ruthenium(II) complexes of the ligand 1,2-phenylenebis(dimethylarsine)citations
- 2004New versatile phosphorus ligands containing SPNSO skeleton - synthesis and characterization of (SPPh2)(O2SR)NH acids (R = Me, C6H4Me-4) and their alkaline metal salts. Crystal and molecular structures of (SPPh2)(O2SR)NHcitations
- 2004Mixed valence Mn(II)/Mn(III) [3 x 3] grid complexes: structural, electrochemical, spectroscopic, and magnetic propertiescitations
- 2003Hybrid (Te, N) and (N, Te, N) ligands having pyrrolidine ring and their palladium(II) and mercury(II) complexes: synthesis and crystal structurescitations
- 2003First example of bimetallic complex of platinum(II) with a hybrid organotellurium ligand [(4-MeOC6H4Te)CH2CH2OCH2CH2CH2(2-C5H4N)] (L1) containing 20-membered metallomacrocycle ring: synthesis and crystal structurecitations
- 2001Organophosphoryl adducts of tris(pentafluorophenyl)borane; crystal and molecular structure of B(C6F5)(3)·Ph3POcitations
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.