Further Insights into the Structure of [M(η2(C,C‘)-C3O2)(PPh3)2] (M = Ni, Pd, Pt) by Quasi-Relativistic Density Functional Calculations and Solid-State CP/MAS NMR

2002 ◽  
Vol 21 (11) ◽  
pp. 2235-2239 ◽  
Author(s):  
Maurizio Casarin ◽  
Luciano Pandolfo ◽  
Alessandro Sassi
Keyword(s):  
Solid State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Mas Nmr ◽  
Cp Mas Nmr

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.

scholarly journals Interactions of Fullerenes and Calixarenes in the Solid State Studied with 13C CP-MAS NMR

1994 ◽  
Vol 116 (15) ◽  
pp. 6965-6966 ◽  
Author(s):  
Rene M. Williams ◽  
Jurriaan M. Zwier ◽  
Jan W. Verhoeven ◽  
Gerda H. Nachtegaal ◽  
Arno P. M. Kentgens
Keyword(s):  
Solid State ◽  
Mas Nmr ◽  
Cp Mas Nmr ◽  
13C Cp Mas Nmr

Selective polarization inversion in solid state high-resolution CP MAS NMR

1988 ◽  
Vol 77 (2) ◽  
pp. 343-347 ◽  
Author(s):  
Wu Xiaoling ◽  
Zhang Shanmin ◽  
Wu Xuewen
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Mas Nmr ◽  
Cp Mas Nmr

13C solid state CP/MAS NMR studies of EDTA complexes

1987 ◽  
Vol 129 (2) ◽  
pp. L23-L25 ◽  
Author(s):  
Silvio Aime ◽  
Roberto Gobetto ◽  
Rita Nano ◽  
Enrica Santucci
Keyword(s):  
Solid State ◽  
Mas Nmr ◽  
Nmr Studies ◽  
Edta Complexes ◽  
Cp Mas Nmr
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