Synthesis, Theoretical Study and Catalytic Application of Oxidometal (Mo or V) Complexes: Unexpected Coordination Due to Ligand Rearrangement through Metal-Mediated C-C Bond Formation

2016 ◽  
Vol 2016 (10) ◽  
pp. 1604-1618 ◽  
Author(s):  
Sagarika Pasayat ◽  
Michael Böhme ◽  
Sarita Dhaka ◽  
Subhashree P. Dash ◽  
Sudarshana Majumder ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Formation ◽  
Catalytic Application

Thiolate–palladium(iv) or sulfonium–palladate(0)? A theoretical study on the mechanism of palladium-catalyzed C–S bond formation reactions

2017 ◽  
Vol 4 (6) ◽  
pp. 943-950 ◽  
Author(s):  
Dongdong Xu ◽  
Xiaotian Qi ◽  
Meng Duan ◽  
Zhaoyuan Yu ◽  
Lei Zhu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Formation ◽  
Oxidative Addition ◽  
Palladium Catalyzed ◽  
Catalytic Cycles ◽  
Bond Formation Reactions

Thiolate–palladium(iv) intermediates are generated through oxidative addition in our suggested mechanisms, and are the key intermediates in these catalytic cycles.

Inter-ligand azo (NN) unit formation and stabilization of a Co(ii)-diradical complex via metal-to-ligand dπ–pπ* back donation: synthesis, characterization, and theoretical study

2015 ◽  
Vol 44 (8) ◽  
pp. 3724-3727 ◽  
Author(s):  
Richa Rakshit ◽  
Samir Ghorai ◽  
Amrit Sarmah ◽  
Archana Tiwari ◽  
Ram Kinkar Roy ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Formation ◽  
Unit Formation ◽  
Back Donation

Ligand H2Rich(AP)N3 provided a diradical-containing Co(ii) complex via an inter-ligand azo (NN) bond formation.

scholarly journals Palladium decorated on a new dendritic complex with nitrogen ligation grafted to graphene oxide: fabrication, characterization, and catalytic application

RSC Advances ◽  
2019 ◽  
Vol 9 (47) ◽  
pp. 27560-27573 ◽  
Author(s):  
Mohsen Golestanzadeh ◽  
Hossein Naeimi
Keyword(s):  
Graphene Oxide ◽  
Heterogeneous Catalyst ◽  
Bond Formation ◽  
Pd Nanoparticles ◽  
Formation Reaction ◽  
Catalytic Application

Immobilized Pd nanoparticles on a new ligand, namely, tris(pentaethylene-pentamine)triazine supported on graphene oxide (Pdnp-TPEPTA(L)-GO) was introduced as a novel and robust heterogeneous catalyst for use in C–C bond formation reaction.

A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process:  A Theoretical Study

1998 ◽  
Vol 120 (32) ◽  
pp. 8222-8229 ◽  
Author(s):  
Nobuo Tajima ◽  
Takao Tsuneda ◽  
Fuminori Toyama ◽  
Kimihiko Hirao
Keyword(s):  
Theoretical Study ◽  
Bond Formation ◽  
Carbon Bond ◽  
Carbon Carbon Bond

Phyto-synthesis of CuO nano-particles and its catalytic application in C-S bond formation

2020 ◽  
Vol 266 ◽  
pp. 127486 ◽  
Author(s):  
Duraipandi Devi Priya ◽  
Selvaraj Mohana Roopan ◽  
Sehajpreet Singh ◽  
Jatin Bansal ◽  
Shajahan Shanavas ◽  
...  
Keyword(s):  
Bond Formation ◽  
Nano Particles ◽  
Catalytic Application

scholarly journals Substrate dependent reaction channels of the Wolff–Kishner reduction reaction: A theoretical study

2014 ◽  
Vol 10 ◽  
pp. 259-270 ◽  
Author(s):  
Shinichi Yamabe ◽  
Guixiang Zeng ◽  
Wei Guan ◽  
Shigeyoshi Sakaki
Keyword(s):  
Dft Calculations ◽  
Phenyl Ring ◽  
Theoretical Study ◽  
Bond Formation ◽  
Reduction Reaction ◽  
Base Catalyst ◽  
Reaction Channels ◽  
Catalyzed Reactions ◽  
First Time

Wolff–Kishner reduction reactions were investigated by DFT calculations for the first time. B3LYP/6-311+G(d,p) SCRF=(PCM, solvent = 1,2-ethanediol) optimizations were carried out. To investigate the role of the base catalyst, the base-free reaction was examined by the use of acetone, hydrazine (H2N–NH2) and (H2O)8. A ready reaction channel of acetone → acetone hydrazine (Me2C=N–NH2) was obtained. The channel involves two likely proton-transfer routes. However, it was found that the base-free reaction was unlikely at the N2 extrusion step from the isopropyl diimine intermediate (Me2C(H)–N=N–H). Two base-catalyzed reactions were investigated by models of the ketone, H2N–NH2 and OH−(H2O)7. Here, ketones are acetone and acetophenone. While routes of the ketone → hydrazone → diimine are similar, those from the diimines are different. From the isopropyl diimine, the N2 extrusion and the C–H bond formation takes place concomitantly. The concomitance leads to the propane product concertedly. From the (1-phenyl)ethyl substituted diimine, a carbanion intermediate is formed. The para carbon of the phenyl ring of the anion is subject to the protonation, which leads to a 3-ethylidene-1,4-cyclohexadiene intermediate. Its [1,5]-hydrogen migration gives the ethylbenzene product. For both ketone substrates, the diimines undergoing E2 reactions were found to be key intermediates.

Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study

2007 ◽  
Vol 13 (19) ◽  
pp. 5388-5393 ◽  
Author(s):  
Julien Pilmé ◽  
Hélène Berthoumieux ◽  
Vincent Robert ◽  
Paul Fleurat-Lessard
Keyword(s):  
Protease Inhibitors ◽  
Theoretical Study ◽  
Bond Formation ◽  
Aspartic Protease
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