X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes:  Comments on the103Rh NMR Shift−Stability Correlation

2000 ◽  
Vol 19 (26) ◽  
pp. 5589-5596 ◽  
Author(s):  
Michael Bühl ◽  
Mikael Håkansson ◽  
Amir H. Mahmoudkhani ◽  
Lars Öhrström
Keyword(s):  
Dft Calculations ◽  
X Ray

The Concerted Nature of the Enzymatic Cyclization of Rings A-D of Squalene to Hopene

2008 ◽  
Vol 73 (6-7) ◽  
pp. 786-794 ◽  
Author(s):  
B. Andes Hess ◽  
Lidia Smentek
Keyword(s):  
Dft Calculations ◽  
Conformational Analysis ◽  
X Ray

A conformational analysis of squalene encapsulated in squalene-hopene cyclase has been performed based on Schulz's X-ray structure and our DFT calculations. Based on this analysis it is concluded that the formation of rings A-D in the cyclization of squalene are likely to be a concerted but highly asynchronous reaction.

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Diffraction Data ◽  
Molecular Crystals ◽  
Low Frequency ◽  
X Ray Diffraction ◽  
X Ray ◽  
Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

Synthesis, X-ray studies, spectroscopic investigation, and DFT calculations of [ReBr3(dppt)(OPPh3)]

2010 ◽  
Vol 21 (4) ◽  
pp. 761-769 ◽  
Author(s):  
B. Machura ◽  
M. Wolff ◽  
A. Świtlicka ◽  
R. Kruszynski ◽  
J. Mroziński
Keyword(s):  
Dft Calculations ◽  
Spectroscopic Investigation ◽  
X Ray

Synthesis, X-ray investigation and DFT calculations of solvated barium β-diketonate complexes with 18-dibenzocrown-6: [Ba(pta)2(18DBC6)](C6H5CH3)2 and [Ba(pta)2(18DBC6)](CH2Cl2) (pta=1,1,1-trifluoro-5,5-dimethylhexanedionato-2,4; 18DBC6=18-dibenzocrown-6)

Polyhedron ◽  
2014 ◽  
Vol 79 ◽  
pp. 229-238 ◽  
Author(s):  
Tatjana S. Pochekutova ◽  
Vyacheslav K. Khamylov ◽  
Sergey Yu. Ketkov ◽  
Georgy K. Fukin ◽  
Nadia M. Khamaletdinova ◽  
...  
Keyword(s):  
Dft Calculations ◽  
X Ray

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
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