A DFT study of Co(i) and Ni(ii) pincer complex-catalyzed hydrogenation of ketones: intriguing mechanism dichotomy by ligand field variation

2019 ◽  
Vol 9 (1) ◽  
pp. 125-135 ◽  
Author(s):  
Cheng Hou ◽  
Yinwu Li ◽  
Cunyuan Zhao ◽  
Zhuofeng Ke
Keyword(s):  
Dft Study ◽  
Ligand Field ◽  
Field Variation ◽  
Pincer Complex

Ligand field variation governs the mechanism dichotomy for isoelectronic catalysts.

Ni pincer complex catalytic hydroboration of CO2: a DFT study on the influence of borane reductants on the selective reduction

2021 ◽  
Author(s):  
Nana Ma ◽  
Qingli Xu ◽  
Chenhao Tu ◽  
Wenyue Guo ◽  
Guisheng Zhang
Keyword(s):  
Co2 Reduction ◽  
Selective Reduction ◽  
Dft Study ◽  
Pincer Complex

It has been reported that either the boryl formate (HCOOBR2), bis(boryl)acetal (R2BOCH2OBR2), or methoxy borane (R2BOCH3) product of CO2 reduction is selectively afforded adopting the Nickel (Ni) pincer catalyst by...

Ligand-Field Strength and Symmetry-Restricted Covalency in CuIIComplexes - a Near-Edge X-ray Absorption Fine Structure Spectroscopy and Time-Dependent DFT Study

2015 ◽  
Vol 2015 (16) ◽  
pp. 2707-2713 ◽  
Author(s):  
Giulia Mangione ◽  
Luciano Pandolfo ◽  
Mauro Sambi ◽  
Giovanni Ligorio ◽  
Marco Vittorio Nardi ◽  
...  
Keyword(s):  
Fine Structure ◽  
Field Strength ◽  
Time Dependent ◽  
Dft Study ◽  
Ligand Field ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

New insights into the effects of covalency on the ligand field parameters: a DFT study

2003 ◽  
Vol 367 (5-6) ◽  
pp. 737-746 ◽  
Author(s):  
M. Atanasov ◽  
C.A. Daul ◽  
C. Rauzy
Keyword(s):  
Dft Study ◽  
Ligand Field ◽  
Ligand Field Parameters

A DFT study on the mechanisms of hydrogenation and hydrosilylation of nitrous oxide catalyzed by a ruthenium PNP pincer complex

2018 ◽  
Vol 1128 ◽  
pp. 48-55 ◽  
Author(s):  
Lanying Yao ◽  
Yang Li ◽  
Lvtao Huang ◽  
Kai Guo ◽  
Gerui Ren ◽  
...  
Keyword(s):  
Nitrous Oxide ◽  
Dft Study ◽  
Pincer Complex

Ruthenium(II)-PNN pincer complex catalyzed dehydrogenation of benzyl alcohol to ester: A DFT study

2016 ◽  
Vol 1110 ◽  
pp. 24-31 ◽  
Author(s):  
Jingcong Tao ◽  
Li Wen ◽  
Xiaobo Lv ◽  
Yong Qi ◽  
Hailiang Yin
Keyword(s):  
Benzyl Alcohol ◽  
Dft Study ◽  
Pincer Complex

TD-DFT study of the light-induced spin crossover of Fe(iii) complexes

2016 ◽  
Vol 18 (2) ◽  
pp. 1233-1244 ◽  
Author(s):  
Sergi Saureu ◽  
Coen de Graaf
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Crossover ◽  
Time Dependent ◽  
Dft Study ◽  
Ligand Field ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

Two light-induced spin-crossover Fe(iii) compounds have been studied with time-dependent density functional theory (TD-DFT) to investigate the deactivation mechanism and the role of the ligand-field states as intermediates in this process.

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