Theoretical Study of the Mechanism of Carbonyl Insertion Reactions Catalyzed by Nickel Complexes

2000 ◽  
Vol 19 (11) ◽  
pp. 2170-2178 ◽  
Author(s):  
Fernando Bernardi ◽  
Andrea Bottoni ◽  
Marco Nicastro ◽  
Ivan Rossi ◽  
Juan Novoa ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Insertion Reactions

Acrylate Formation from CO2 and Ethylene Mediated by Nickel Complexes: A Theoretical Study

2014 ◽  
Vol 33 (14) ◽  
pp. 3657-3668 ◽  
Author(s):  
Philipp N. Plessow ◽  
Ansgar Schäfer ◽  
Michael Limbach ◽  
Peter Hofmann
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes

Theoretical study on the insertion reaction of CH(X2Π) with CH4

1997 ◽  
Vol 75 (7) ◽  
pp. 996-1001 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ming-Bao Huang. ◽  
Ruo-Zhuang Liu
Keyword(s):  
Electron Correlation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reaction Path ◽  
Basis Sets ◽  
Insertion Reaction ◽  
Molecular Orbital Calculations ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical

The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

Theoretical study on the insertion reactions of the germylenoid H2GeClMgCl with RH (R = F, OH, NH2)

2012 ◽  
Vol 86 (13) ◽  
pp. 1969-1973 ◽  
Author(s):  
Wen-Zuo Li ◽  
Yu-Wei Pei ◽  
Jian-Bo Cheng ◽  
Qing-Zhong Li ◽  
Bao-An Gong
Keyword(s):  
Theoretical Study ◽  
Insertion Reactions

Spectroscopic aspects of the coordination modes of 2,4-dithiohydantoins: Experimental and theoretical study on copper and nickel complexes of cyclohexanespiro-5-(2,4-dithiohydantoin)

2010 ◽  
Vol 363 (14) ◽  
pp. 3919-3925 ◽  
Author(s):  
Anife Ahmedova ◽  
Petja Marinova ◽  
Katarzyna Paradowska ◽  
Neyko Stoyanov ◽  
Iwona Wawer ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Coordination Modes

scholarly journals Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies

2019 ◽  
Vol 30 (5) ◽  
pp. 1957-1970
Author(s):  
Patrycja Sitek ◽  
Aleksandra Chmielowska ◽  
Maria Jaworska ◽  
Piotr Lodowski ◽  
Marzena Szczepańska
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Binding Energies ◽  
Transfer Reactions ◽  
Redox Potentials ◽  
Methyl Transfer ◽  
Cobalt And Nickel

Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

2008 ◽  
Vol 112 (36) ◽  
pp. 8423-8429 ◽  
Author(s):  
Hitoshi Fukui ◽  
Ryohei Kishi ◽  
Takuya Minami ◽  
Hiroshi Nagai ◽  
Hideaki Takahashi ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Square Planar
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