Conformational Analysis of One-Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2-P2)] by Solid-State Multinuclear NMR Spectroscopy and Density Functional Calculations

2007 ◽  
Vol 2007 (18) ◽  
pp. 2775-2782 ◽  
Author(s):  
Manfred Scheer ◽  
Laurence J. Gregoriades ◽  
Manfred Zabel ◽  
Marek Sierka ◽  
Long Zhang ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Conformational Analysis ◽  
Coordination Polymers ◽  
Density Functional Calculations ◽  
Density Functional ◽  
One Dimensional ◽  
Multinuclear Nmr ◽  
Multinuclear Nmr Spectroscopy

scholarly journals A rationally designed perfluorinated host for the extraction of PFOA from water utilising non-covalent interactions

2018 ◽  
Vol 42 (10) ◽  
pp. 7956-7968 ◽  
Author(s):  
Harrison Omorodion ◽  
Miguel Palenzuela ◽  
Manuel Ruether ◽  
Brendan Twamley ◽  
James A. Platts ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Perfluorooctanoic Acid ◽  
Multinuclear Nmr ◽  
Multinuclear Nmr Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three hosts for the encapsulation of perfluorooctanoic acid have been synthesized. The host:guest complexes have been characterized by multinuclear NMR spectroscopy in solution and the solid state.

Exploring the homopolar dehydrocoupling of ammonia borane by solid-state multinuclear NMR spectroscopy

2021 ◽  
Vol 57 (15) ◽  
pp. 1887-1890
Author(s):  
Binayak Roy ◽  
Urbi Pal ◽  
Ankita Bishnoi ◽  
Luke A. O'Dell ◽  
Pratibha Sharma
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Hydrogen Storage ◽  
Ammonia Borane ◽  
Multinuclear Nmr ◽  
Multinuclear Nmr Spectroscopy ◽  
Thermal Dehydrogenation

Solid-state 1H–14NOT HMQC, 11B MQMAS and 1H–11B HETCOR NMR experiments are used to explore the role of homopolar B–B interaction in the thermal dehydrogenation of pure and supported ammonia borane, for it's potential hydrogen storage applications.

Solid-State Structure and Tautomerism of 2-Aminotroponimines Studied by X-ray Crystallography and Multinuclear NMR Spectroscopy

2004 ◽  
Vol 2004 (21) ◽  
pp. 4452-4466 ◽  
Author(s):  
Rosa M. Claramunt ◽  
Dionisia Sanz ◽  
Marta Pérez-Torralba ◽  
Elena Pinilla ◽  
M. Rosario Torres ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
State Structure ◽  
Solid State Structure ◽  
X Ray ◽  
Multinuclear Nmr ◽  
X Ray Crystallography ◽  
Multinuclear Nmr Spectroscopy

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

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