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.

Spectroscopic and dynamic NMR study, X-ray crystallography and DFT calculations of two phosphoramidates: (C4H3O2)P(O)(Cl)C6H14N and (C4H3O2)P(O)(C6H11NH)2

2013 ◽  
Vol 1046 ◽  
pp. 64-73 ◽  
Author(s):  
F.M. Oliveira ◽  
L.C.A. Barbosa ◽  
A.J. Demuner ◽  
C.R.A. Maltha ◽  
S.A. Fernandes ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dynamic Nmr ◽  
X Ray ◽  
X Ray Crystallography ◽  
Nmr Study

scholarly journals Molecular cleft or tweezer compounds derived from trioxabicyclo[3.3.1]nonadiene diisocyanate and diacid dichloride

2015 ◽  
Vol 11 ◽  
pp. 1-8 ◽  
Author(s):  
Gert Kollenz ◽  
Ralf Smounig ◽  
Ferdinand Belaj ◽  
David Kvaskoff ◽  
Curt Wentrup
Keyword(s):  
Rare Earth ◽  
Crown Ether ◽  
Dft Calculations ◽  
Metal Ions ◽  
Rare Earth Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
X Ray ◽  
X Ray Crystallography ◽  
Derivatives Of

The structures of two derivatives of the bisdioxine diisocyanate 1, the bisurea 4 and the biscarbamate 5, are established by X-ray crystallography and DFT calculations. These compounds possess endo,endo structures, in the case of the bisurea 4 with two nearly parallel pendant chains. The X-ray structures are reproduced very well by DFT calculations. Similar endo,endo conformations are calculated for the bisamide crown ether derivatives 7, where two proximate and nearly parallel crown ether units endow the molecules with a claw-like molecular cleft or tweezer structure as evidenced by an enhanced ability to extract some alkali, alkaline earth and rare earth metal ions.

scholarly journals Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

2017 ◽  
Vol 19 (4) ◽  
pp. 2900-2907 ◽  
Author(s):  
Martin Dračínský ◽  
Jan Storch ◽  
Vladimír Církva ◽  
Ivana Císařová ◽  
Jan Sýkora
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
Internal Dynamics ◽  
X Ray ◽  
Solid Phases ◽  
Helical Molecules

Unexpected flexibility of helical molecules is observed both in solution and solid phases.

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