Structure of Molecular Tweezer Complexes in the Solid State:  NMR Experiments, X-ray Investigations, and Quantum Chemical Calculations

2007 ◽  
Vol 129 (5) ◽  
pp. 1293-1303 ◽  
Author(s):  
Torsten Schaller ◽  
Uta P. Büchele ◽  
Frank-Gerrit Klärner ◽  
Dieter Bläser ◽  
Roland Boese ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
X Ray ◽  
Molecular Tweezer

A Study of a Molecular Tweezer Host–Guest System by a Combination of Quantum-Chemical Calculations and Solid-State NMR Experiments

2002 ◽  
Vol 22 (2-3) ◽  
pp. 128-153 ◽  
Author(s):  
Christian Ochsenfeld ◽  
Felix Koziol ◽  
Steven P. Brown ◽  
Torsten Schaller ◽  
Uta P. Seelbach ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Guest System ◽  
Molecular Tweezer

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

2019 ◽  
Vol 21 (36) ◽  
pp. 19879-19889
Author(s):  
María Mar Quesada-Moreno ◽  
Juan Ramón Avilés-Moreno ◽  
Juan Jesús López-González ◽  
Fco. Javier Zúñiga ◽  
Dolores Santa María ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Absolute Configuration ◽  
Quantum Chemical ◽  
Supramolecular Structure ◽  
Supramolecular Assembly ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Absolute

4aα (chiral) and 4aβ (achiral) polymorphs of 1H-benzotriazole are studied by X-ray crystallography, SSNMR, IR, Raman, VCD, and quantum chemical calculations. The absolute configuration of the supramolecular structure of 4aα polymorph is determined.

Influence of fluorine side-group substitution on the crystal structure formation of benzene-1,3,5-trisamides

CrystEngComm ◽  
2014 ◽  
Vol 16 (39) ◽  
pp. 9273-9283 ◽  
Author(s):  
Christoph Zehe ◽  
Marko Schmidt ◽  
Renée Siegel ◽  
Klaus Kreger ◽  
Venita Daebel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Formation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Side Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Structure Formation

The crystal structure of 1,3,5-tris(2-fluoro-2-methylpropionylamino)benzene was solved by combining powder X-ray diffraction, solid-state NMR spectroscopy and quantum chemical calculations.

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