Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate

2020 ◽  
Vol 18 (16) ◽  
pp. 3177-3189
Author(s):  
Antonio Arcadi ◽  
Massimiliano Aschi ◽  
Marco Chiarini ◽  
Fabio Marinelli ◽  
Vincenzo Marsicano ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Experimental Results ◽  
Aryl Isocyanates ◽  
Benzoyl Isothiocyanate ◽  
Selective Formation ◽  
Insight Into ◽  
Sequential Reactions

The selective formation of quinazoline vs. benzoxazine  and benzothiazine derivatives from β-(2-aminophenyl)-α,β-ynones and aryl isocyanates/benzoyl isothiocyanate was explored. DFT calculations provide a plausible rationale.

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

scholarly journals Experimental study of the $ \gamma p \rightarrow K^{0}\Sigma^{+}$, $ \gamma n \rightarrow K^{0} \Lambda$, and $ \gamma n \rightarrow K^{0} \Sigma^{0}$ reactions at the Mainz Microtron

2019 ◽  
Vol 55 (11) ◽  
Author(s):  
C. S. Akondi ◽  
K. Bantawa ◽  
D. M. Manley ◽  
S. Abt ◽  
P. Achenbach ◽  
...  
Keyword(s):  
Experimental Study ◽  
Cross Sections ◽  
Differential Cross ◽  
Legendre Polynomials ◽  
Neutral Kaon ◽  
Experimental Results ◽  
Differential Cross Sections ◽  
Theoretical Predictions ◽  
Photoproduction Reactions ◽  
Insight Into

Abstract.This work measured $ \mathrm{d}\sigma/\mathrm{d}\Omega$dσ/dΩ for neutral kaon photoproduction reactions from threshold up to a c.m. energy of 1855MeV, focussing specifically on the $ \gamma p\rightarrow K^0\Sigma^+$γp→K0Σ+, $ \gamma n\rightarrow K^0\Lambda$γn→K0Λ, and $ \gamma n\rightarrow K^0 \Sigma^0$γn→K0Σ0 reactions. Our results for $ \gamma n\rightarrow K^0 \Sigma^0$γn→K0Σ0 are the first-ever measurements for that reaction. These data will provide insight into the properties of $ N^{\ast}$N* resonances and, in particular, will lead to an improved knowledge about those states that couple only weakly to the $ \pi N$πN channel. Integrated cross sections were extracted by fitting the differential cross sections for each reaction as a series of Legendre polynomials and our results are compared with prior experimental results and theoretical predictions.

scholarly journals Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

2012 ◽  
Vol 4 (S1) ◽  
Author(s):  
Kai Stueckenschneider ◽  
Achim Zielesny ◽  
Gerhard Schembecker
Keyword(s):  
Amino Acids ◽  
Dft Calculations ◽  
Experimental Results ◽  
Type Zeolite

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(ii) complex

CrystEngComm ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 237-247 ◽  
Author(s):  
Saikat Mirdya ◽  
Snehasis Banerjee ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
Solid State Structure ◽  
Insight Into

A hemi-directed copper(ii)/lead(ii) complex has been synthesized and characterized. The energy of chalcogen–chalcogen and tetrel bonding interactions in this complex was analyzed by DFT calculations.

1H–31P HETCOR NMR elucidates the nature of acid sites in zeolite HZSM-5 probed with trimethylphosphine oxide

2019 ◽  
Vol 55 (84) ◽  
pp. 12635-12638 ◽  
Author(s):  
Carlos Bornes ◽  
Mariana Sardo ◽  
Zhi Lin ◽  
Jeffrey Amelse ◽  
Auguste Fernandes ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Acid Sites ◽  
Transfer Mechanism ◽  
Structural Insight ◽  
Insight Into

2D 1H–31P NMR and DFT calculations extend the understanding of TMPO:Brønsted complexes formed at HZSM-5 zeolite surfaces, providing structural insight into the proton-transfer mechanism.

scholarly journals Synergy between Ionic Liquids and CuCl2 in Gas–Liquid Phase Reactions of Acetylene Hydrochlorination

Catalysts ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 504 ◽  
Author(s):  
Yi Yu ◽  
Yuxue Yue ◽  
Bolin Wang ◽  
Haihua He ◽  
Zhong-Ting Hu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Ionic Liquids ◽  
Activated Carbon ◽  
Liquid Phase ◽  
Dft Calculations ◽  
Synergetic Effect ◽  
Good Explanation ◽  
Experimental Results ◽  
Acetylene Hydrochlorination ◽  
Reaction Media

We studied the acetylene hydrochlorination in gas–liquid phase reactions using ionic liquids (IL) as the reaction media and CuCl2 as the catalyst. The Cu-IL catalyst showed strong synergy between the IL and the Cu(II) active catalytic species. For [PrMIm]Cl, the Cu-IL catalyst exhibited significant enhancement of the catalytic activity in comparison with the CuCl2 catalyst supported on activated carbon and the IL alone as the catalyst. We have also performed DFT calculations of the reaction process, which provides a good explanation of our experimental results and for the synergetic effect. Our result suggests that ILs may be used to improve the activity of other metallic catalysts for the hydrochlorination reaction of acetylene.

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