Oxidation of hydroquinones by a (salen)ruthenium(vi) nitrido complex

2016 ◽  
Vol 52 (76) ◽  
pp. 11430-11433 ◽  
Author(s):  
Jianhui Xie ◽  
Po-Kam Lo ◽  
William W. Y. Lam ◽  
Wai-Lun Man ◽  
Li Ma ◽  
...  
Keyword(s):  
Aromatic Ring ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Electrophilic Attack

In the presence of pyridine, [RuVI(N)(L)(MeOH)]+ (L = N,N′-bis(salicylidene)-o-cyclohexyldiamine dianion) readily oxidizes hydroquinone to p-benzoquinone under ambient conditions. Experimental and computational studies suggest a mechanism that involves an initial electrophilic attack at the aromatic ring of hydroquinone by the nitrido ligand.

Efficient Reduction of Electron-Deficient Alkenes Enabled by a Photoinduced Hydrogen Atom Transfer

2020 ◽  
Author(s):  
Xacobe Cambeiro ◽  
Natalia A. Larionova ◽  
Jun Miyatake Ondozabal
Keyword(s):  
Hydrogen Atom ◽  
Aromatic Ring ◽  
Radical Cation ◽  
Electron Affinity ◽  
Functional Group ◽  
Hydrogen Atom Transfer ◽  
Computational Studies ◽  
Atom Transfer ◽  
Efficient Reduction

Direct hydrogen atom transfer from a photoredox-generated Hantzsch ester radical cation to electron-deficient alkenes has enabled the<br>development of an efficient formal hydrogenation under mild, operationally simple conditions. The HAT-driven mechanism, key to circumvent<br>the problems associated with the low electron affinity of alkenes, is supported by experimental and computational studies. The reaction is applied<br>to a variety of cinnamate derivatives and related structures, irrespective of the presence of electron-donating or electron-withdrawing<br>substituents in the aromatic ring and with good functional group compatibility.

Efficient catalytic conversion of terminal/internal epoxides to cyclic carbonates by porous Co(ii) MOF under ambient conditions: structure–property correlation and computational studies

2019 ◽  
Vol 7 (6) ◽  
pp. 2884-2894 ◽  
Author(s):  
Bhavesh Parmar ◽  
Parth Patel ◽  
Renjith S. Pillai ◽  
Rukhsana I. Kureshy ◽  
Noor-ul H. Khan ◽  
...  
Keyword(s):  
Heterogeneous Catalyst ◽  
Catalytic Conversion ◽  
Ambient Condition ◽  
Computational Studies ◽  
Cyclic Carbonates ◽  
Structure Property ◽  
Ambient Conditions ◽  
Property Correlation

Efficient CO2 capture/utilization by Co(ii) MOF as a heterogeneous catalyst in CO2–epoxide cycloaddition at ambient condition has been investigated and correlated with computational studies.

scholarly journals Radical-initiated P,P-metathesis reactions of diphosphanes: evidence from experimental and computational studies

2021 ◽  
Author(s):  
Paul G. Pringle ◽  
Callum Branfoot ◽  
Tom Young ◽  
Duncan F Wass
Keyword(s):  
Dft Calculations ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Metathesis Reactions

By combining the diphosphanes Ar2P–PAr2, where Ar = C6H5, 4-C6H4Me, 4-C6H4OMe, 3,5-C6H3(CF3)2, it has been shown that P,P-metathesis generally occurs rapidly under ambient conditions. DFT calculations have shown that the...

scholarly journals Phosphine-Catalyzed Intermolecular Acylfluorination of Alkynes via a P(V) Intermediate

2020 ◽  
Author(s):  
Hayato Fujimoto ◽  
Takuya Kodama ◽  
Masahiro Yamanaka ◽  
Mamoru Tobisu
Keyword(s):  
Carboxylic Acid ◽  
Transition Metal ◽  
Metal Catalyst ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Transition Metal Catalyst ◽  
Reaction Proceeds

We report on the phosphine-catalyzed intermolecular carbofluorination of alkynes using acyl fluorides as fluorinating reagents. This reaction promises to be a useful method for the synthesis of highly substituted monofluoroalkene derivatives, since acyl fluorides can be easily prepared from the corresponding carboxylic acid derivatives and the reaction proceeds under ambient conditions without the need for a transition-metal catalyst. Experimental and computational studies indicate that a five-coordinated fluorophosphorane is involved as the key intermediate in the fluorination step.

scholarly journals Synthesis, Photophysical, and Computational Studies of a Bridged IrΙΙΙ-PtΙΙ Heterodimetallic Complex

Crystals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 236
Author(s):  
Si-Hai Wu ◽  
Dian-Xue Ma ◽  
Zhong-Liang Gong ◽  
Junjie Ma ◽  
Jiang-Yang Shao ◽  
...  
Keyword(s):  
Excited State ◽  
Electronic Structures ◽  
Theoretical Calculations ◽  
Excitation Wavelength ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Excited State Lifetime ◽  
X Ray ◽  
Experimental Findings ◽  
Single Emission

An IrIII-PtII heterodimetallic complex [(ppy)2Ir(dapz)PtCl2]Cl (4), together with the corresponding monometallic complexes [(dapz)PtCl2] (2) and [(ppy)2Ir(dapz)]Cl (3) was designed and prepared, where dapz is 2,5-di(N-methyl-N′-(pyrid-2-yl)amino)pyrazine and ppy is 2-phenylpyridine, respectively. Single-crystal X-ray analysis was carried out for complex 4, displaying the intermolecular Pt∙∙∙Pt and aromatic plane∙∙∙plane distances of 3.839 and 3.886 Å, respectively. The monometallic complex 2 exhibits a single emission maximum at 432 nm with a shorter excited-state lifetime (τ) of 6 ns, while complex 3 exhibits an emission band at 454 nm with a longer excited-state lifetime of 135 ns in CH3CN (N2-saturated) under ambient conditions. In contrast, the heterodimetallic complex 4 displays intriguing excitation wavelength-dependent dual singlet and triplet emissions. Theoretical calculations of the electronic structures and absorption spectra of these complexes were carried out to assist the interpretation of these experimental findings.

scholarly journals Efficient Reduction of Electron-Deficient Alkenes Enabled by a Photoinduced Hydrogen Atom Transfer

2020 ◽  
Author(s):  
Xacobe Cambeiro ◽  
Natalia A. Larionova ◽  
Jun Miyatake Ondozabal
Keyword(s):  
Hydrogen Atom ◽  
Aromatic Ring ◽  
Radical Cation ◽  
Electron Affinity ◽  
Functional Group ◽  
Hydrogen Atom Transfer ◽  
Computational Studies ◽  
Atom Transfer ◽  
Efficient Reduction

Direct hydrogen atom transfer from a photoredox-generated Hantzsch ester radical cation to electron-deficient alkenes has enabled the<br>development of an efficient formal hydrogenation under mild, operationally simple conditions. The HAT-driven mechanism, key to circumvent<br>the problems associated with the low electron affinity of alkenes, is supported by experimental and computational studies. The reaction is applied<br>to a variety of cinnamate derivatives and related structures, irrespective of the presence of electron-donating or electron-withdrawing<br>substituents in the aromatic ring and with good functional group compatibility.

scholarly journals Efficient Reduction of Electron-Deficient Alkenes Enabled by a Photoinduced Hydrogen Atom Transfer

2020 ◽  
Author(s):  
Xacobe Cambeiro ◽  
Natalia A. Larionova ◽  
Jun Miyatake Ondozabal
Keyword(s):  
Hydrogen Atom ◽  
Aromatic Ring ◽  
Radical Cation ◽  
Electron Affinity ◽  
Functional Group ◽  
Hydrogen Atom Transfer ◽  
Computational Studies ◽  
Atom Transfer ◽  
Efficient Reduction

Direct hydrogen atom transfer from a photoredox-generated Hantzsch ester radical cation to electron-deficient alkenes has enabled the<br>development of an efficient formal hydrogenation under mild, operationally simple conditions. The HAT-driven mechanism, key to circumvent<br>the problems associated with the low electron affinity of alkenes, is supported by experimental and computational studies. The reaction is applied<br>to a variety of cinnamate derivatives and related structures, irrespective of the presence of electron-donating or electron-withdrawing<br>substituents in the aromatic ring and with good functional group compatibility.

scholarly journals Phosphine-Catalyzed Intermolecular Acylfluorination of Alkynes via a P(V) Intermediate

2020 ◽  
Author(s):  
Hayato Fujimoto ◽  
Takuya Kodama ◽  
Masahiro Yamanaka ◽  
Mamoru Tobisu
Keyword(s):  
Carboxylic Acid ◽  
Transition Metal ◽  
Metal Catalyst ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Transition Metal Catalyst ◽  
Reaction Proceeds

We report on the phosphine-catalyzed intermolecular carbofluorination of alkynes using acyl fluorides as fluorinating reagents. This reaction promises to be a useful method for the synthesis of highly substituted monofluoroalkene derivatives, since acyl fluorides can be easily prepared from the corresponding carboxylic acid derivatives and the reaction proceeds under ambient conditions without the need for a transition-metal catalyst. Experimental and computational studies indicate that a five-coordinated fluorophosphorane is involved as the key intermediate in the fluorination step.

Sign in / Sign up

Export Citation Format

Share Document