The First Dirhodium Tetracarboxylate Molecule without Axial Ligation:  New Insight into the Electronic Structures of Molecules with Importance in Catalysis and Other Reactions

2002 ◽  
Vol 124 (20) ◽  
pp. 5658-5660 ◽  
Author(s):  
F. Albert Cotton ◽  
Elizabeth A. Hillard ◽  
Carlos A. Murillo
Keyword(s):  
Electronic Structures ◽  
Axial Ligation ◽  
Insight Into

How big is big? Separation by conventional methods, X-ray and electronic structures of positional isomers of bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex

2016 ◽  
Vol 20 (01n04) ◽  
pp. 337-351 ◽  
Author(s):  
Derrick R. Anderson ◽  
Pavlo V. Solntsev ◽  
Hannah M. Rhoda ◽  
Victor N. Nemykin
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Positional Isomers ◽  
Excitation Energies ◽  
Functional Theory ◽  
X Ray ◽  
Vertical Excitation ◽  
X Ray Crystallography ◽  
Tddft Calculations ◽  
Insight Into

A presence of bulky 2,6-di-iso-propylphenoxy groups in bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex allows separation of two individual positional isomers and a mixture of the remaining two isomers using conventional chromatography. X-ray structures of “[Formula: see text]” and “[Formula: see text]” isomers were confimed by X-ray crystallography. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations of each individual positional isomer allowed insight into their electronic structures and vertical excitation energies, which were correlated with the experimental UV-vis and MCD spectra.

Stable 1H-Benzo[c]thio- and 1H-Benzo[c]selenophen-2-ium Tetrafluoroborates: Insight into Electronic Structures, Electrochemical Behavior, and Reactivity

2017 ◽  
Vol 19 (8) ◽  
pp. 2110-2113 ◽  
Author(s):  
Noriyoshi Nagahora ◽  
Ikue Takemoto ◽  
Motomi Fujii ◽  
Kosei Shioji ◽  
Kentaro Okuma
Keyword(s):  
Electrochemical Behavior ◽  
Electronic Structures ◽  
Insight Into

Insight into the enhanced photoelectrocatalytic activity in reduced LaFeO3 films

2017 ◽  
Vol 53 (16) ◽  
pp. 2499-2502 ◽  
Author(s):  
Yu Sun ◽  
Xiaofeng Wu ◽  
Long Yuan ◽  
Meng Wang ◽  
Mei Han ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Insight Into

Reduction of LaFeO3 films changes their crystal and electronic structures and enhances their photoelectrocatalytic activity.

Spectroscopic study and electronic structure of prototypical iron porphyrins and their μ-oxo-dimer derivatives with different functional configurations

RSC Advances ◽  
2014 ◽  
Vol 4 (87) ◽  
pp. 46399-46406 ◽  
Author(s):  
Wei Xu ◽  
Katarzyna Dziedzic-Kocurek ◽  
Meijuan Yu ◽  
Ziyu Wu ◽  
Augusto Marcelli
Keyword(s):  
Electronic Structure ◽  
Spectroscopic Study ◽  
Electronic Structures ◽  
Iron Porphyrins ◽  
Charge Dynamics ◽  
Insight Into

The electronic structures and the charge dynamics of prototypical porphyrins and their μ-oxo-dimer derivatives have been investigated to provide insight into their molecular biophysical mechanisms.

Electronic Structure of Bimetallic FemAln (m+n=6) Clusters

2009 ◽  
Vol 79-82 ◽  
pp. 1333-1336 ◽  
Author(s):  
Shou Gang Chen ◽  
Wei Wei Sun ◽  
Shuai Qin Yu ◽  
Xun Jun Yin ◽  
Yan Sheng Yin
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Ionization Potential ◽  
Electronic Structures ◽  
Cluster Model ◽  
Theoretical Study ◽  
Finite Size ◽  
Vertical Ionization Potential ◽  
Stable Clusters ◽  
Insight Into

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.

scholarly journals An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium and Barium

2018 ◽  
Author(s):  
John Bacsa ◽  
Fernando Cortés-Guzmán ◽  
Lillian G. G. Ramírez-Palma ◽  
Christian Wallen ◽  
Christopher Scarborough
Keyword(s):  
Metal Ions ◽  
Electronic Structures ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Ionic Radii ◽  
X Ray ◽  
Alkaline Earth Metal Ions ◽  
Local Properties ◽  
Insight Into

X-ray crystallographic and theoretical charge density data for a series of compounds [(Co(Ts3tren))M(Co(Ts3tren))] (M = Mg, Ca, Sr and Ba) is examined. The crystal structures are isostructural and the alkaline earth metal ions have the same arrangement of donor oxygen atoms despite the large variation in ionic radii. The isomorphism of these molecules is surprising and a theoretical examination of the electronic structures, with the different metal ions along the series, provides detailed insight into their stabilities. The theoretical and experimental data are consistent and agree well. The local properties of the Co(II) ion and its donor atoms are relatively independent of the alkali earth metal.

Sign in / Sign up

Export Citation Format

Share Document