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.

A new modification of [Ag4Br4(PPh3)4]: synthesis, structure and properties

2018 ◽  
Vol 73 (10) ◽  
pp. 733-738 ◽  
Author(s):  
Xintong Han ◽  
Shanshan Mao ◽  
Chuang Li ◽  
Kesheng Shen ◽  
Xinkui Shi ◽  
...  
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Elemental Analysis ◽  
Supramolecular Structure ◽  
Chair Conformation ◽  
Cyclic Voltammograms ◽  
Structure And Properties ◽  
X Ray ◽  
X Ray Crystallography

AbstractA new modification of the homometallic silver(I) cluster [Ag4Br4(PPh3)4] has been prepared and characterized by elemental analysis, UV/Vis and IR spectroscopy, and X-ray crystallography. The tetramer shows a polycyclic structure with a chair conformation. The bromine atoms adopt μ2- and μ3-bridging modes. The shortest Ag–Ag distance in the cluster is 3.159(2) Å, which indicates significant Ag–Ag interactions. A supramolecular structure is arranged by hydrogen bonds (C–H···Br). Cyclic voltammograms of the cluster indicate a quasi-reversible Ag+/Ag couple. The fluorescence properties of the ligand and the Ag(I) cluster were studied in the solid state. The emission peaks of the Ag(I) cluster are attributed to ligand-centered luminescence.

Conclusive Determination of the Absolute Configuration of Chiral C60-Fullerenecis-3 Bisadducts by X-ray Crystallography and Circular Dichroism

2005 ◽  
Vol 117 (15) ◽  
pp. 2302-2305 ◽  
Author(s):  
Shunsuke Kuwahara ◽  
Kazuhiro Obata ◽  
Kazuhiro Yoshida ◽  
Takatoshi Matsumoto ◽  
Nobuyuki Harada ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Absolute Configuration ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Absolute ◽  
Circular Dichroïsm

Determination of the absolute steric course of a solid-state photorearrangement by anomalous dispersion x-ray crystallography

1989 ◽  
Vol 111 (13) ◽  
pp. 4985-4986 ◽  
Author(s):  
Miguel Garcia-Garibay ◽  
John R. Scheffer ◽  
James Trotter ◽  
Fred Wireko
Keyword(s):  
Solid State ◽  
Anomalous Dispersion ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Absolute

Enantioselective Diels-Alder reaction of (E)-1-trimethylsilyloxy-1,3-butadiene with chiral glyoxylates

1990 ◽  
Vol 55 (1) ◽  
pp. 230-244 ◽  
Author(s):  
Otakar Červinka ◽  
Aleš Svatoš ◽  
Petr Trška ◽  
Pavel Pech
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Absolute Configuration ◽  
Quantum Chemical ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction ◽  
Chemical Correlation ◽  
The Absolute ◽  
C Nmr

Enantioselective Diels-Alder reaction of (E)-1-trimethylsilyloxy-1,3-butadiene (I) with chiral (-)-menthyl (II) and (-)-8-phenylmenthyl (III) glyoxylates in various solvents without or with catalysts was studied. The reactions gave a mixture of trans-and cis-isomers of (-)-menthyl (IV) and (-)-8-phenylmenthyl (V) 2-trimethylsilyloxy-5,6-dihydro-2H-pyran-6-carboxylates. The regioselectivity of the reaction was explained by quantum-chemical calculations, the enantioselectivity was determined using 13C NMR spectroscopy and the absolute configuration of the addition products was assigned on the basis of chemical correlation with (S)-(-)-dimethyl malate.

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