Structure Elucidation of 6-t-Butyl-6-phenylpentathiane Monoxides by X-ray Crystallography and DFT Calculations

2002 ◽  
Vol 75 (2) ◽  
pp. 319-328 ◽  
Author(s):  
Akihiko Ishii ◽  
Hideaki Oshida ◽  
Juzo Nakayama
Keyword(s):  
Dft Calculations ◽  
Structure Elucidation ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals A pentacyclic triterpene from Maytenus imbricata: structure elucidation by X-ray crystallography

2006 ◽  
Vol 17 (1) ◽  
pp. 149-153 ◽  
Author(s):  
Alécio Antonio Pimenta ◽  
Sílvia Ribeiro de Souza e Silva ◽  
Grácia Divina de Fátima Silva ◽  
Luiz Cláudio de Almeida Barbosa ◽  
Javier Ellena ◽  
...  
Keyword(s):  
Structure Elucidation ◽  
Pentacyclic Triterpene ◽  
X Ray ◽  
X Ray Crystallography ◽  
Maytenus Imbricata

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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