Morita–Baylis–Hillman Reaction: ESI-MS(/MS) Investigation with Charge Tags and Ionic Liquid Effect Origin Revealed by DFT Calculations

2014 ◽  
Vol 79 (11) ◽  
pp. 5239-5248 ◽  
Author(s):  
Thyago S. Rodrigues ◽  
Valter H. C. Silva ◽  
Priscila M. Lalli ◽  
Heibbe C. B. de Oliveira ◽  
Wender A. da Silva ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Dft Calculations ◽  
Esi Ms ◽  
Charge Tags

Determination of reactive properties of 1-butyl-3-methylimidazolium taurate ionic liquid employing DFT calculations

2016 ◽  
Vol 222 ◽  
pp. 796-803 ◽  
Author(s):  
Stevan Armaković ◽  
Sanja J. Armaković ◽  
Milan Vraneš ◽  
Aleksandar Tot ◽  
Slobodan Gadžurić
Keyword(s):  
Ionic Liquid ◽  
Dft Calculations ◽  
Reactive Properties

scholarly journals Ionic Liquids as Bifunctional Cosolvents Enhanced CO2 Conversion Catalysed by NADH-Dependent Formate Dehydrogenase

Catalysts ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 304 ◽  
Author(s):  
Zhibo Zhang ◽  
Bao-hua Xu ◽  
Jianquan Luo ◽  
Nicolas Solms ◽  
Hongyan He ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Dft Calculations ◽  
Formic Acid ◽  
Formate Dehydrogenase ◽  
Enzymatic Reaction ◽  
Reaction System ◽  
Co2 Concentration ◽  
Co2 Conversion ◽  
Low Co2

Efficient CO2 conversion by formate dehydrogenase is limited by the low CO2 concentrations that can be reached in traditional buffers. The use of ionic liquids was proposed as a manner to increase CO2 concentration in the reaction system. It has been found, however, that the required cofactor (NADH) heavily degraded during the enzymatic reaction and that acidity was the main reason. Acidity, indeed, resulted in reduction of the conversion of CO2 into formic acid and contributed to overestimate the amount of formic acid produced when the progression of the reaction was followed by a decrease in NADH absorbance (method N). Stability of NADH and the mechanism of NADH degradation was investigated by UV, NMR and by DFT calculations. It was found that by selecting neutral–basic ionic liquids and by adjusting the concentration of the ionic liquid in the buffer, the concentration of NADH can be maintained in the reaction system with little loss. Conversion of CO2 to methanol in BmimBF4 (67.1%) was more than twice as compared with the conversion attained by the enzymatic reaction in phosphate buffer (24.3%).

Multicomponent diversity-oriented synthesis of symmetrical and unsymmetrical 1,4-dihydropyridines in recyclable glycine nitrate (GlyNO3) ionic liquid: a mechanistic insight using Q-TOF, ESI-MS/MS

RSC Advances ◽  
2014 ◽  
Vol 4 (37) ◽  
pp. 19111-19121 ◽  
Author(s):  
Rajesh Kumar ◽  
Nitin H. Andhare ◽  
Amit Shard ◽  
Richa Richa ◽  
Arun Kumar Sinha
Keyword(s):  
Ionic Liquid ◽  
Mechanistic Studies ◽  
Diversity Oriented Synthesis ◽  
Esi Ms ◽  
Mechanistic Insight

Glycine nitrate (GlyNO3) ionic liquid has been explored for the synthesis of symmetrical and unsymmetrical 1,4-DHPs in good-to-excellent yields with mechanistic studies using Q-TOF and ESI-MS/MS.

[Fe(F20TPP)Cl]-Catalyzed Amination with Arylamines and {[Fe(F20TPP)(NAr)](PhINAr)} + . Intermediate Assessed by High-Resolution ESI-MS and DFT Calculations

2014 ◽  
Vol 10 (1) ◽  
pp. 100-105 ◽  
Author(s):  
Yungen Liu ◽  
Guo-Qiang Chen ◽  
Chun-Wai Tse ◽  
Xianguo Guan ◽  
Zheng-Jiang Xu ◽  
...  
Keyword(s):  
High Resolution ◽  
Dft Calculations ◽  
Esi Ms

An Unprecedented Retro-Mumm Rearrangement Revealed by ESI-MS/MS, IRMPD Spectroscopy, and DFT Calculations

2018 ◽  
Vol 24 (27) ◽  
pp. 7026-7032 ◽  
Author(s):  
Claudio Iacobucci ◽  
Samantha Reale ◽  
Massimiliano Aschi ◽  
Jos Oomens ◽  
Giel Berden ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Irmpd Spectroscopy ◽  
Esi Ms

A theoretical elucidation: why does a SO3H-functionalized imidazolium-based ionic liquid catalyze the conversion of 5-hydroxymethylfurfural to levulinic acid?

2017 ◽  
Vol 41 (17) ◽  
pp. 8714-8720 ◽  
Author(s):  
Jingjing Li ◽  
Yaru Jing ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Ionic Liquid ◽  
Dft Calculations ◽  
Levulinic Acid ◽  
Clear Picture

DFT calculations show a clear picture of how a SO3H-functionalized imidazolium-based ionic liquid catalyzes the conversion of 5-HMF to LA.

scholarly journals An Acylhydrazone-Based Fluorescent Sensor for Sequential Recognition of Al3+ and H2PO4−

Materials ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 6392
Author(s):  
Donghwan Choe ◽  
Cheal Kim
Keyword(s):  
Fluorescence Quenching ◽  
Dft Calculations ◽  
1H Nmr ◽  
Fluorescent Sensor ◽  
Visible Spectroscopy ◽  
Nmr Titration ◽  
Esi Ms ◽  
1H Nmr Titration ◽  
Uv Visible ◽  
Sequential Recognition

A novel acylhydrazone-based fluorescent sensor NATB was designed and synthesized for consecutive sensing of Al3+ and H2PO4−. NATB displayed fluorometric sensing to Al3+ and could sequentially detect H2PO4− by fluorescence quenching. The limits of detection for Al3+ and H2PO4− were determined to be 0.83 and 1.7 μM, respectively. The binding ratios of NATB to Al3+ and NATB-Al3+ to H2PO4− were found to be 1:1. The sequential recognition of Al3+ and H2PO4− by NATB could be repeated consecutively. In addition, the practicality of NATB was confirmed with the application of test strips. The sensing mechanisms of Al3+ and H2PO4− by NATB were investigated through fluorescence and UV–Visible spectroscopy, Job plot, ESI-MS, 1H NMR titration, and DFT calculations.

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