A DFT study on nucleophilicity and site selectivity of nitrogen nucleophiles

2012 ◽  
Vol 980 ◽  
pp. 49-55 ◽  
Author(s):  
Sanjib Deuri ◽  
Prodeep Phukan
Keyword(s):  
Dft Study ◽  
Site Selectivity ◽  
Nitrogen Nucleophiles

sp3–sp2vs sp3–sp3C–C Site Selectivity in Rh-Catalyzed Ring Opening of Benzocyclobutenol: A DFT Study

2013 ◽  
Vol 136 (1) ◽  
pp. 169-178 ◽  
Author(s):  
Lina Ding ◽  
Naoki Ishida ◽  
Masahiro Murakami ◽  
Keiji Morokuma
Keyword(s):  
Ring Opening ◽  
Dft Study ◽  
Site Selectivity

scholarly journals Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh

2014 ◽  
Vol 16 (24) ◽  
pp. 12374-12384 ◽  
Author(s):  
Marcella Iannuzzi ◽  
Fabien Tran ◽  
Roland Widmer ◽  
Thomas Dienel ◽  
Kevin Radican ◽  
...  
Keyword(s):  
Selective Adsorption ◽  
Dft Study ◽  
Site Selectivity ◽  
Site Selective

STM and DFT study of site selectivity of h-BN/Rh(111) (nanomesh) for the adsorption phthalocyanine, showing impressive agreement between experiment and theory.

Deprotonation of 1,2-Dialkylpyridinium Ions:  A DFT Study of Reactivity and Site Selectivity

2007 ◽  
Vol 111 (36) ◽  
pp. 8823-8828 ◽  
Author(s):  
Neelima Gupta ◽  
Reena Garg ◽  
Kirti Kr. Shah ◽  
Akhilesh Tanwar ◽  
Sourav Pal
Keyword(s):  
Dft Study ◽  
Site Selectivity

Chelation-assisted transition metal-catalysed C–H chalcogenylations

2020 ◽  
Vol 7 (8) ◽  
pp. 1022-1060 ◽  
Author(s):  
Wenbo Ma ◽  
Nikolaos Kaplaneris ◽  
Xinyue Fang ◽  
Linghui Gu ◽  
Ruhuai Mei ◽  
...  
Keyword(s):  
Transition Metal ◽  
Recent Advances ◽  
Site Selectivity ◽  
Transition Metal Catalyzed ◽  
Metal Catalyzed

This review summarizes recent advances in C–S and C–Se formations via transition metal-catalyzed C–H functionalization utilizing directing groups to control the site-selectivity.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Cobalt/Lewis Acid Catalysis for Hydrocarbofunctionalization of Alkynes via Cooperative C–H Activation

2020 ◽  
Author(s):  
Chang-Sheng Wang ◽  
Sabrina Monaco ◽  
Anh Ngoc Thai ◽  
Md. Shafiqur Rahman ◽  
Chen Wang ◽  
...  
Keyword(s):  
Catalytic System ◽  
Lewis Acid ◽  
Hydrogen Transfer ◽  
Acid Catalysis ◽  
Rate Limiting Step ◽  
Site Selectivity ◽  
Set Up ◽  
Site Selective ◽  
First Time ◽  
Rate Limiting

A catalytic system comprised of a cobalt-diphosphine complex and a Lewis acid (LA) such as AlMe3 has been found to promote hydrocarbofunctionalization reactions of alkynes with Lewis basic and electron-deficient substrates such as formamides, pyridones, pyridines, and azole derivatives through site-selective C-H activation. Compared with known Ni/LA catalytic system for analogous transformations, the present catalytic system not only feature convenient set up using inexpensive and bench-stable precatalyst and ligand such as Co(acac)3 and 1,3-bis(diphenylphosphino)propane (dppp), but also display distinct site-selectivity toward C-H activation of pyridone and pyridine derivatives. In particular, a completely C4-selective alkenylation of pyridine has been achieved for the first time. Mechanistic stidies including DFT calculations on the Co/Al-catalyzed addition of formamide to alkyne have suggested that the reaction involves cleavage of the carbamoyl C-H bond as the rate-limiting step, which proceeds through a ligand-to-ligand hydrogen transfer (LLHT) mechanism leading to an alkyl(carbamoyl)cobalt intermediate.

Imine as a Linchpin Approach for Distal C(sp2)–H Functionalization

2020 ◽  
Author(s):  
Sukdev Bag ◽  
Sadhan Jana ◽  
Sukumar Pradhan ◽  
Suman Bhowmick ◽  
Nupur Goswami ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Bond Activation ◽  
Bond Formation ◽  
Ancillary Ligand ◽  
Significant Challenge ◽  
Site Selectivity ◽  
Directing Group ◽  
Covalently Linked ◽  
Complex Organic ◽  
Post Functionalization

<p>Despite the widespread applications of C–H functionalization, controlling site selectivity remains a significant challenge. Covalently attached directing group (DG) served as an ancillary ligand to ensure proximal <i>ortho</i>-, distal <i>meta</i>- and <i>para</i>-C-H functionalization over the last two decades. These covalently linked DGs necessitate two extra steps for a single C–H functionalization: introduction of DG prior to C–H activation and removal of DG post-functionalization. We introduce here a transient directing group for distal C(<i>sp<sup>2</sup></i>)-H functionalization <i>via</i> reversible imine formation. By overruling facile proximal C-H bond activation by imine-<i>N</i> atom, a suitably designed pyrimidine-based transient directing group (TDG) successfully delivered selective distal C-C bond formation. Application of this transient directing group strategy for streamlining the synthesis of complex organic molecules without any necessary pre-functionalization at the distal position has been explored.</p>

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