Syntheses, X-ray Structures, Photochemistry, Redox Properties, and DFT Calculations of Interconvertiblefac- andmer-[Mn(SPS)(CO)3] Isomers Containing a Flexible SPS-Based Pincer Ligand†

2005 ◽  
Vol 44 (25) ◽  
pp. 9213-9224 ◽  
Author(s):  
Marjolaine Doux ◽  
Nicolas Mézailles ◽  
Louis Ricard ◽  
Pascal Le Floch ◽  
Pedro D. Vaz ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Redox Properties ◽  
Pincer Ligand ◽  
X Ray

Effect of Hydrated Metal Salts on the Coordination Product of Cobalt(II) halide and PNP Type Ligand, 2,6-bis(di-tertbutylphosphinomethyl) pyridine

2018 ◽  
Author(s):  
Tasneem Siddiquee ◽  
Abdul Goni
Keyword(s):  
Metal Salts ◽  
Molar Ratio ◽  
Pincer Complexes ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Pincer Ligand ◽  
Tetrahedral Geometry ◽  
X Ray ◽  
Distorted Tetrahedral Geometry ◽  
Cobalt Center

Chemical treatment of CoX<sub>2</sub><b><sup>. </sup></b>6H<sub>2</sub>O (X = Cl, Br, I) with the potentially tridentate PNP pincer ligand 2,6-bis(di-<i>tert</i>-butylphosphinomethyl)pyridine in 1:1 molar ratio results in cobalt(II) halide-PNP pincer complexes. The effect of the hydrated metal source on molecular structure and geometry of the complexes was studied by single crystal X-ray diffraction analysis. The complexes are neutral and the cobalt center adopts a penta-coordinate system with potential atropisomerization. Within the unit cell there are two distinct molecules per asymmetric unit. One of the two phosphorus atoms in the PNP ligand was observed to be partially oxidized to phosphinoxide. Disorder in the structure reflects a mixture of square pyramidal and distorted tetrahedral geometry.

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.

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

ChemInform Abstract: Synthesis, X-Ray Crystal Structure, and Multistage Redox Properties of a Severely-Distorted Tetrathiafulvalene Donor.

ChemInform ◽  
2010 ◽  
Vol 23 (26) ◽  
pp. no-no
Author(s):  
M. R. BRYCE ◽  
M. A. COFFIN ◽  
M. B. HURSTHOUSE ◽  
A. I. KARAULOV ◽  
K. MUELLEN ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Redox Properties ◽  
X Ray

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
Sign in / Sign up

Export Citation Format

Share Document