Absolute configuration of axially chiral bisquinolones: DFT calculations and X-ray crystallography

2011 ◽  
Vol 977 (1-3) ◽  
pp. 103-110 ◽  
Author(s):  
Georg Uray ◽  
Ulrike G. Wagner ◽  
Walter M.F. Fabian
Keyword(s):  
Dft Calculations ◽  
Absolute Configuration ◽  
X Ray ◽  
X Ray Crystallography ◽  
Axially Chiral

Axially Chiral 3,3'-Bi(1-benzothiophene)-2,2'-dicarboxylic Acid and Its Derivatives

2003 ◽  
Vol 68 (5) ◽  
pp. 1020-1038 ◽  
Author(s):  
Marie Mézlová ◽  
Hana Petříčková ◽  
Petr Maloň ◽  
Václav Kozmík ◽  
Jiří Svoboda
Keyword(s):  
Dicarboxylic Acid ◽  
Fractional Crystallization ◽  
Absolute Configuration ◽  
Optical Purity ◽  
Chiral Ligands ◽  
X Ray ◽  
Enantioselective Reduction ◽  
X Ray Crystallography ◽  
Axially Chiral

Ullmann dimerization of substituted methyl 3-X-1-benzothiophene-2-carboxylates 1-7 (X = Cl, Br) gave rise to the corresponding dimeric 3,3'-bi(1-benzothiophene) esters 8-13. Resolution of the title acid 20 by fractional crystallization of its mono- and bisquininium salt afforded pure (R)- and (S)-enantiomers, the optical purity and absolute configuration of which was confirmed by CD spectrometry and by X-ray crystallography. Ullmann dimerization of chiral oxazolines 23 and 24 derived from 2 proceeded without any diastereodifferentiation. Reduction of (R)- and (S)-20 afforded the corresponding (R)- and (S)-diols 29, which served as chiral ligands in a model enantioselective reduction of acetophenone. (R)- and (S)-1-phenylethan-1-ol were formed in 28 and 29% e.e., respectively.

The Structure and Internal Dynamics of R6-p-C6H4-R6 Biradical: EPR, X-ray Crystallography and DFT Calculations

2018 ◽  
Vol 50 (1-3) ◽  
pp. 425-439 ◽  
Author(s):  
A. I. Kokorin ◽  
O. I. Gromov ◽  
P. V. Dorovatovskii ◽  
V. A. Lazarenko ◽  
V. N. Khrustalev ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Internal Dynamics ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals Am I seeing double? Absolute configuration and X-ray crystallography

2017 ◽  
Vol 73 (a1) ◽  
pp. a103-a103
Author(s):  
Bruce C. Noll ◽  
Holger Ott ◽  
Michael Ruf ◽  
Tobias Stuerzer
Keyword(s):  
Absolute Configuration ◽  
X Ray ◽  
X Ray Crystallography

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations

2005 ◽  
Vol 44 (24) ◽  
pp. 3690-3694 ◽  
Author(s):  
Eric J. Klinker ◽  
József Kaizer ◽  
William W. Brennessel ◽  
Nathaniel L. Woodrum ◽  
Christopher J. Cramer ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray ◽  
X Ray Crystallography

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.

Study of the Structure of 1-Hydroxymethylindazole and 1-Hydroxymethylbenzotriazole by X-Ray Crystallography, Multinuclear NMR in Solution and DFT Calculations.

ChemInform ◽  
2004 ◽  
Vol 35 (34) ◽  
Author(s):  
Ibon Alkorta ◽  
Jose Elguero ◽  
Nadine Jagerovic ◽  
Alain Fruchier ◽  
Glenn P. A. Yap
Keyword(s):  
Dft Calculations ◽  
X Ray ◽  
Multinuclear Nmr ◽  
X Ray Crystallography
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