scholarly journals Isolation of a chiral anthracene cation radical: X-ray crystallography and computational interrogation of its racemization

2017 ◽  
Vol 53 (18) ◽  
pp. 2748-2751 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Khushabu Thakur ◽  
Anshul Bhatnagar ◽  
Rajendra Rathore
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Cation Radical ◽  
Enantioselective Synthesis ◽  
X Ray ◽  
X Ray Crystallography ◽  
Anthracene Derivative ◽  
Cation Radicals ◽  
Radical Salt ◽  
Charge Transfer Materials

Chiral cation-radicals hold significant promise as charge-transfer materials, chiroptical switches, and catalysts for enantioselective synthesis. Herein we identify a chiral anthracene derivative that forms a robust cation-radical salt as established by X-ray crystallography and DFT calculations.

Vicinal-diaryl interactions in stilbenoid hydrocarbons as observed in the through-space charge delocalization of their cation radicals

1999 ◽  
Vol 77 (5-6) ◽  
pp. 913-921 ◽  
Author(s):  
Rajendra Rathore ◽  
Jay K Kochi
Keyword(s):  
Space Charge ◽  
Cation Radical ◽  
Conformational Preference ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Crystallography ◽  
Cation Radicals ◽  
Near Ir ◽  
Aromatic Interactions ◽  
Vis Spectroscopy

The conformational preference of vicinal or 1,2-phenyl groups is probed in two classes of ring-substituted 1,2-diphenylbicyclooctene (stilbenoid) hydrocarbons 1a-1d and 2a-2c. UV-vis spectroscopy reveals, and X-ray crystallography verifies, the intramolecular (edge-to-face) orientation for the phenyl-phenyl interaction in stilbenoids 1a-1d. Most importantly, when two pairs of ortho-methyl substituents are present, the cofacial phenyl groups in the stilbenoid donors are established by X-ray crystallography and spectrally observed in the cation radicals (2a+.-2c+.) by the appearance of new bands with strong absorptions in the near IR with λmax = 1100-1315 nm, analogous to those previously observed in intermolecular (aromatic) interactions of aromatic cation radicals.Key words: stilbenoid hydrocarbon, cation radical, aryl-aryl interaction.

Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations

2018 ◽  
Vol 122 (17) ◽  
pp. 9339-9345 ◽  
Author(s):  
Lena V. Ivanova ◽  
Denan Wang ◽  
Sergey Lindeman ◽  
Maxim V. Ivanov ◽  
Rajendra Rathore
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Crystallography ◽  
Cation Radicals

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

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

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

Dynamic stereoisomerization in inherently chiral bimetallic [2]catenanes

2015 ◽  
Vol 51 (27) ◽  
pp. 5840-5843 ◽  
Author(s):  
Thirumurugan Prakasam ◽  
Matteo Lusi ◽  
Elisa Nauha ◽  
John-Carl Olsen ◽  
Mohamadou Sy ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Variable Temperature ◽  
Redox Processes ◽  
Metal Translocation ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Inherently Chiral

Stereoisomerization and the unprecedented phenomenon of metal translocation in the absence of redox processes were probed in two inherently chiral bimetallic [2]catenanes by using a combination of variable-temperature 1H NMR and CD spectroscopies, X-ray crystallography, and DFT calculations.

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