DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis

2008 ◽  
Vol 27 (23) ◽  
pp. 6043-6045 ◽  
Author(s):  
Christopher N. Rowley ◽  
Edwin F. van der Eide ◽  
Warren E. Piers ◽  
Tom K. Woo
Keyword(s):  
Structural Properties ◽  
Olefin Metathesis ◽  
Dft Study

DFT Study of the Olefin Metathesis Catalyzed by Ruthenium Complexes

2003 ◽  
Vol 22 (5) ◽  
pp. 940-947 ◽  
Author(s):  
Fernando Bernardi ◽  
Andrea Bottoni ◽  
Gian Pietro Miscione
Keyword(s):  
Olefin Metathesis ◽  
Ruthenium Complexes ◽  
Dft Study

Molecular Modeling of Ruthenium Alkylidene Mediated Olefin Metathesis Reactions. DFT Study of Reaction Pathways

2003 ◽  
Vol 22 (1) ◽  
pp. 93-99 ◽  
Author(s):  
Serguei Fomine ◽  
Sergio Martinez Vargas ◽  
Mikhail A. Tlenkopatchev
Keyword(s):  
Molecular Modeling ◽  
Olefin Metathesis ◽  
Dft Study ◽  
Reaction Pathways ◽  
Metathesis Reactions

The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study

2010 ◽  
Vol 138 (1-2) ◽  
pp. 116-123 ◽  
Author(s):  
Xin Li ◽  
Anmin Zheng ◽  
Jing Guan ◽  
Xiuwen Han ◽  
Weiping Zhang ◽  
...  
Keyword(s):  
Olefin Metathesis ◽  
Dft Study ◽  
Effect Of Support

The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

2014 ◽  
Vol 75 (10) ◽  
pp. 1099-1105 ◽  
Author(s):  
Alireza Soltani ◽  
Mohammad T. Baei ◽  
Mehdi Mirarab ◽  
Masoome Sheikhi ◽  
E. Tazikeh Lemeski
Keyword(s):  
Structural Properties ◽  
Dft Study ◽  
Electronic And Structural Properties

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 2013-2023 ◽  
Author(s):  
Juliana C. M. Silva ◽  
Heitor A. De Abreu ◽  
Hélio A. Duarte
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
Density Functional ◽  
Plane Waves ◽  
Dft Study ◽  
Cleavage Surface ◽  
Surface Formation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

We have investigated the structural and electronic properties of arsenopyrite and its cleavage surface formation using a density functional/plane waves method. QTAIM and ELF were applied for investigating the nature of the bonding in arsenopyrite.

scholarly journals Mononuclear Iron(III) Complex with Unusual Temperature Change of Color and Magneto-Structural Properties: Synthesis, Structure, Magnetization, Multi-frequency ESR and DFT Study

2022 ◽  
Author(s):  
Nitish Kumar Garg ◽  
Yogesh Goriya ◽  
Manojveer Seetharaman ◽  
Senada Muratović ◽  
Damir Pajić ◽  
...  
Keyword(s):  
Structural Properties ◽  
Temperature Change ◽  
Dft Study ◽  
Octahedral Complex ◽  
Mononuclear Iron

From the reaction of 2-hydroxy-6-methylpyridine (L) with iron(II) tetrafluoroborate, a new mononuclear iron(III) octahedral complex [FeL6](BF4)3 has been isolated. The color of the complex is reversible changing from red at...

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