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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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Nielsen, Ulla Gro
University of Southern Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (25/25 displayed)
- 2023The effects of low oxidation-reduction potential on the performance of full-scale hybrid membrane-aerated biofilm reactorscitations
- 2021Synthesis and Thermal Degradation of MAl4(OH)12SO4·3H2O with M = Co2+, Ni2+, Cu2+, and Zn2+citations
- 2021Synthesis and Thermal Degradation of MAl 4 (OH) 12 SO 4 ·3H 2 O with M = Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+citations
- 2020The Effect of oxygen defects on the structural evolution of LiVPO4F1−yoy cathode materialscitations
- 2020Remarkable reversal of 13 C-NMR assignment in d 1 , d 2 compared to d 8 , d 9 acetylacetonate complexes:Analysis and explanation based on solid-state MAS NMR and computationscitations
- 2020Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexescitations
- 2019Reactivity of magnesium borohydride – Metal hydride composites, γ-Mg(BH4)2-MHx, M = Li, Na, Mg, Cacitations
- 2019Reactivity of magnesium borohydride – Metal hydride composites, $mathrm{γ-Mg(BH_{4})_{2}-MH_{x}, M = Li, Na, Mg, Ca}$citations
- 2019Montmorillonite-surfactant hybrid particles for modulating intestinal P-glycoprotein-mediated transportcitations
- 2019Reactivity of magnesium borohydride – Metal hydride composites, γ-Mg(BH 4 ) 2 -MH x , M = Li, Na, Mg, Cacitations
- 2019Synthesis and Structural Characterization of a Pure ZnAl 4 (OH) 12 (SO 4 )·2.6H 2 O Layered Double Hydroxidecitations
- 2019Synthesis and Structural Characterization of a Pure ZnAl 4 (OH) 12 (SO 4 )·2.6H 2 O Layered Double Hydroxidecitations
- 2018Order in disorder:solution and solid-state studies of [MM] wheels (M = Cr, Al; M = Ni, Zn)citations
- 2018Order in disordercitations
- 2018In situ processing of fluorinated carbon—Lithium fluoride nanocompositescitations
- 2016The role of aluminium as an additive element in the synthesis of porous 4H-silicon carbidecitations
- 2016The role of aluminium as an additive element in the synthesis of porous 4H-silicon carbidecitations
- 2015How the Method of Synthesis Governs the Local and Global Structure of Zinc Aluminum Layered Double Hydroxidescitations
- 2015How the Method of Synthesis Governs the Local and Global Structure of Zinc Aluminum Layered Double Hydroxidescitations
- 2015The effect of preparation method on the proton conductivity of indium doped tin pyrophosphatescitations
- 2014The stoichiometry of synthetic alunite as a function of hydrothermal ageing investigated by solid-state NMR spectroscopy, powder X-ray diffraction, and infrared spectroscopycitations
- 2012Preparation of Nafion 117™-SnO 2 Composite Membranes using an Ion-Exchange Methodcitations
- 2012Preparation of Nafion 117™-SnO2 Composite Membranes using an Ion-Exchange Methodcitations
- 2010Preparation of Nafion 117™-SnO2 Composite Membranes using an Ion-Exchange Method
- 2010Fremstilling af Nafion 117™-SnO 2 kompositmembraner ved brug af en ionbytningsmetode ; Preparation of Nafion 117™-SnO 2 Composite Membranes using an Ion-Exchange Method
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article
Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes
Abstract
<p><sup>13</sup>C solid-state MAS NMR spectra of a series of paramagnetic metal acetylacetonate complexes; [VO(acac)<sub>2</sub>] (d<sup>1</sup>, S = ½), [V(acac)<sub>3</sub>] (d<sup>2</sup>, S = 1), [Ni(acac)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (d<sup>8</sup>, S = 1), and [Cu(acac)<sub>2</sub>] (d<sup>9</sup>, S = ½), were assigned using modern NMR shielding calculations. This provided a reliable assignment of the chemical shifts and a qualitative insight into the hyperfine couplings. Our results show a reversal of the isotropic <sup>13</sup>C shifts, δ<sub>iso</sub>(<sup>13</sup>C), for CH<sub>3</sub> and CO between the d<sup>1</sup> and d<sup>2</sup>versus the d<sup>8</sup> and d<sup>9</sup> acetylacetonate complexes. The CH<sub>3</sub> shifts change from about -150 ppm (d<sup>1,2</sup>) to roughly 1000 ppm (d<sup>8,9</sup>), whereas the CO shifts decrease from 800 ppm to about 150 ppm for d<sup>1,2</sup> and d<sup>8,9</sup>, respectively. This was rationalized by comparison of total spin-density plots and computed contact couplings to those corresponding to singly occupied molecular orbitals (SOMOs). This revealed the interplay between spin delocalization of the SOMOs and spin polarization of the lower-energy MOs, influenced by both the molecular symmetry and the d-electron configuration. A large positive chemical shift results from spin delocalization and spin polarization acting in the same direction, whereas their cancellation corresponds to a small shift. The SOMO(s) for the d<sup>8</sup> and d<sup>9</sup> complexes are σ-like, implying spin-delocalization on the CH<sub>3</sub> and CO groups of the acac ligand, cancelled only for CO by spin polarization. In contrast, the SOMOs of the d<sup>1</sup> and d<sup>2</sup> systems are π-like and a large CO-shift results from spin polarization, which accounts for the reversed assignment of δ<sub>iso</sub>(<sup>13</sup>C) for CH<sub>3</sub> and CO.</p>