Metal‐Free Reduction of NO over a Fullerene‐like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations

2018 ◽  
Vol 3 (4) ◽  
pp. 1168-1175 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Hadi Abdollahpour ◽  
Nasibeh Saeidi
Keyword(s):  
Boron Nitride ◽  
Dft Calculations ◽  
Mechanistic Study ◽  
Reduction Of No ◽  
Metal Free

scholarly journals Mechanistic Study on the Reaction of pinB-BMes2 with Alkynes Based on Experimental Investigation and DFT Calculations: Gradual Change of Mechanism Depending on the Substituent

2021 ◽  
Author(s):  
Linlin Wu ◽  
Chiemi Kojima ◽  
Ka Ho Lee ◽  
Shogo Morisako ◽  
Zhenyang Lin ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Transition Metal ◽  
Dft Calculations ◽  
Kinetic Analysis ◽  
Reaction Rate ◽  
Mechanistic Study ◽  
Isomer Ratio ◽  
Gradual Change ◽  
Isomeric Mixture ◽  
Metal Free

Transition-metal free direct and base-catalyzed 1,2-diborations of arylacetylenes using pinB-BMes2 provided syn/anti-isomeric mixture of diborylalkenes. The kinetic analysis showed that the reaction rate and isomer ratio were affected by reaction...

Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study

2018 ◽  
Vol 557 ◽  
pp. 79-88 ◽  
Author(s):  
Tanabat Mudchimo ◽  
Supawadee Namuangruk ◽  
Nawee Kungwan ◽  
Siriporn Jungsuttiwong
Keyword(s):  
Boron Nitride ◽  
No Reduction ◽  
Mechanistic Study ◽  
Carbon Doped ◽  
Metal Free ◽  
Boron Nitride Nanosheet

The mechanism of thiophene oxidation on metal-free two-dimensional hexagonal boron nitride

2019 ◽  
Vol 21 (39) ◽  
pp. 21867-21874 ◽  
Author(s):  
Naixia Lv ◽  
Linghao Sun ◽  
Linlin Chen ◽  
Yujun Li ◽  
Jinrui Zhang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Dft Calculations ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Metal Free ◽  
Edge Site ◽  
Thiophene Oxidation

DFT calculations reveal the zigzag-N edge site is the most favorable site for thiophene oxidation, followed by the armchair and zigzag-B sites.

DFT Study and Synthesis of Novel Bioactive Bispyrazole Using Mg/AlLDH as a Solid Base Catalyst

2020 ◽  
Vol 14 ◽  
Author(s):  
Soufiane Akhramez ◽  
Youness Achour ◽  
Mustapha Diba ◽  
Lahoucine Bahsis ◽  
Hajiba Ouchetto ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Experimental Finding ◽  
Biological Activities ◽  
Condensation Reaction ◽  
Aromatic Aldehydes ◽  
Mechanistic Study ◽  
Knoevenagel Reaction ◽  
Solid Base ◽  
Reaction Conditions ◽  
Aryl Aldehyde

Background: In this study, an efficient synthesis of novel bispyrazole heterocyclic molecules by condensation of substituted aromatic aldehydes with 1,3-diketo-N-phenylpyrazole by using Mg/Al-LDH as heterogeneous catalyst is reported. The attractive features of this protocol are as follows: mild reaction conditions, good yields and easiness of the catalyst separation from the reaction mixture. Further, a mechanistic study has been performed by using DFT calculations to explain the observed selectivity of the condensation reaction between aryl aldehyde and 1,3-diketo-N-phenylpyrazole via Knoevenagel reaction. The local electrophilicity/ nucleophilicity that allows explaining correctly the experimental finding. Methods: The bispyrazole derivatives 3a-m were prepared by condensation reaction of substituted aromatic aldehydes with 1,3-diketo-Nphenylpyrazole by using Mg/Al-LDH as heterogeneous catalyst under THF solvent at the refluxing temperature. Objective: To synthesize a novel bispyrazole heterocyclic molecule may be have important biological activities and thus can be good candidates for pharmaceutical applications. Results: This protocol describes the Synthesis of Bioactive Compounds under mild reaction conditions, good yields and easiness of the catalyst separation from the reaction mixture. Further, a mechanistic study has been performed by using DFT calculations to explain the observed selectivity of the condensation reaction between aryl aldehyde and 1,3-diketo-N-phenylpyrazole via Knoevenagel reaction. The local electrophilicity/ nucleophilicity that allows explaining correctly the experimental finding. Conclusion: In summary, the pharmacologically interesting bis-pyrazole derivatives have been synthesized through Mg/Al-LDH as a solid base catalyst, in THF as solvent. Thus, the synthesized bioactive compounds containing the pyrazole ring may be have important biological activities and thus can be good candidates for pharmaceutical applications. Therefore, the catalyst Mg/Al-LDH showed high catalytic activity. Besides, a series of bispyrazole molecules were synthesized with a good yield and easy separation of the catalyst by simple filtration. Moreover, DFT calculations and reactivity indexes are used to explain the selectivity of the condensation reaction between aryl benzaldehyde and 1,3-diketo-Nphenylpyrazole via Knoevenagel reaction, and the results are in good agreement with the experimental finding.

Porous boron nitride: A novel metal-free cataluminescence material for high performance H2S sensing

2021 ◽  
Vol 332 ◽  
pp. 129512
Author(s):  
Yingman Bian ◽  
Li Li ◽  
Hongjie Song ◽  
Yingying Su ◽  
Yi Lv
Keyword(s):  
Boron Nitride ◽  
High Performance ◽  
Metal Free

Boron nitride supported NiCoP nanoparticles as noble metal-free catalyst for highly efficient hydrogen generation from ammonia borane

2019 ◽  
Vol 44 (10) ◽  
pp. 4764-4770 ◽  
Author(s):  
Xin Zhou ◽  
Xu-Feng Meng ◽  
Jun-Min Wang ◽  
Ning-Zhao Shang ◽  
Tao Feng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Noble Metal ◽  
Hydrogen Generation ◽  
Ammonia Borane ◽  
Metal Free ◽  
Highly Efficient

Fries Rearrangement of Aryl Formates:  A Mechanistic Study by Means of1H,2H, and11B NMR Spectroscopy and DFT Calculations

2006 ◽  
Vol 71 (25) ◽  
pp. 9331-9340 ◽  
Author(s):  
Alessandro Bagno ◽  
Willi Kantlehner ◽  
Ralf Kress ◽  
Giacomo Saielli ◽  
Edmont Stoyanov
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Mechanistic Study ◽  
Fries Rearrangement

One new channel for the reduction of NO during gasification condition: An insight from DFT calculations

2021 ◽  
pp. 1-19
Author(s):  
Hai Zhang ◽  
Huang Qin ◽  
Liang Zhao ◽  
Jiaxun Liu ◽  
Jiang Wu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Reduction Of No

Negatively charged boron nitride nanosheets as a potential metal-free electrocatalyst for the oxygen reduction reaction: a computational study

2018 ◽  
Vol 42 (15) ◽  
pp. 12838-12844 ◽  
Author(s):  
Xin Wen ◽  
Yongcheng Wang ◽  
Jingxiang Zhao
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Computational Study ◽  
Reduction Reaction ◽  
Metal Free ◽  
Boron Nitride Nanosheets ◽  
Boron Nitride Nanosheet

The negative charged boron nitride nanosheet is a novel metal free catalysts for the oxygen reduction reaction.

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