Initial reaction mechanism between HO· and bisphenol-F: Conformational dependence and the role of nonbond interactions

2017 ◽  
Vol 117 (6) ◽  
pp. e25342 ◽  
Author(s):  
Cheng Bian ◽  
Yu Li ◽  
Shujuan Wang ◽  
Xinli Jing
Keyword(s):  
Reaction Mechanism ◽  
Initial Reaction ◽  
Bisphenol F ◽  
Nonbond Interactions

Oxidations ofNω-Hydroxyarginine Analogues and VariousN-Hydroxyguanidines by NO Synthase II: Key Role of Tetrahydrobiopterin in the Reaction Mechanism and Substrate Selectivity

2001 ◽  
Vol 14 (2) ◽  
pp. 202-210 ◽  
Author(s):  
Catherine Moali ◽  
Jean-Luc Boucher ◽  
Axelle Renodon-Corniere ◽  
Dennis J. Stuehr ◽  
Daniel Mansuy
Keyword(s):  
Reaction Mechanism ◽  
No Synthase ◽  
Substrate Selectivity

Reaction Mechanism and Role of the Support in the Partial Oxidation of Methane on Rh/Al2O3

1996 ◽  
Vol 159 (2) ◽  
pp. 418-426 ◽  
Author(s):  
Dezheng Wang ◽  
Olivier Dewaele ◽  
Ann M.De Groote ◽  
Gilbert F. Froment
Keyword(s):  
Reaction Mechanism ◽  
Partial Oxidation ◽  
Partial Oxidation Of Methane ◽  
Oxidation Of Methane

From the Understanding of the Reaction Mechanism Towards Optimizing the Deposition Rate and Optoelectronic Properties of a-Si:H

1989 ◽  
Vol 149 ◽  
Author(s):  
S. Veprek ◽  
M. Heintze ◽  
R. Bayer ◽  
N. Jurčik-Rajman
Keyword(s):  
Reaction Mechanism ◽  
Surface Coverage ◽  
Kinetic Studies ◽  
Reactive Intermediates ◽  
Sticking Coefficient ◽  
High Quality ◽  
Rate Determining Step ◽  
Homogeneous Good ◽  
Good Agreement

ABSTRACTWe present new results of kinetic studies of the deposition of high quality a-Si:H which strongly support the reaction mechanism suggested in our earlier papers: 1. SiH4 → SiH2; 2. SiH2 + SiS4 → Si2H6 (SiH2 + Si2H6 → Si3H6); 3. Si2H6 → 2a-Si:H (Si3H8 → 3a-Si:H). The “SiH3 mechanism”, as promoted by several workers, is in contradiction with these experimental facts.The di- and trisilane, which have a much higher reactive sticking coefficient than monosilane, play the role of reactive intermediates which facilitate the heterogeneous decomposition of silicon carrying species at the surface of the growing film. The values of the reactive sticking coefficient of Si2H6 and Si3H8 depend on the surface coverage by chemisorbed hydrogen; they increase with decreasing surface coverage. Under the conditions of the growth of high quality a-Si:H films the reactive sticking coefficient of disilane amounts to 10−4 to 10−2 which is in a good agreement with recent data of other authors.The rate determining step of the growth of high quality a-Si:H films is the desorption of hydrogen from the surface of the growing film. This can be strongly enhanced by ion bombardment at impact energy of <100 eV. In this way, homogeneous, good quality films were deposited at rates up to 1800 Angströms/min, and there is a well justified hope that this rate can be further increased.

scholarly journals Tuning the Biginelli reaction mechanism by the ionic liquid effect: the combined role of supported heteropolyacid derivatives and acidic strength

RSC Advances ◽  
2019 ◽  
Vol 9 (46) ◽  
pp. 27125-27135 ◽  
Author(s):  
Elon F. Freitas ◽  
Roberto Y. Souza ◽  
Saulo T. A. Passos ◽  
José A. Dias ◽  
Silvia C. L. Dias ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Reaction Mechanism ◽  
Biginelli Reaction

Heteropolyacids and ionic liquid effect allowed tuning of the Biginelli reaction mechanism and synthesis of 3,4-dihydropyrimidin-2(1H)-one/thione derivatives in an efficient, recyclable fashion. The role of acidic strength and supported heteropolyacid is disclosed.

scholarly journals Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism

2020 ◽  
Vol 11 (1) ◽  
pp. 257-263 ◽  
Author(s):  
Gianluca Casotti ◽  
Gianluca Ciancaleoni ◽  
Filippo Lipparini ◽  
Chiara Nieri ◽  
Anna Iuliano
Keyword(s):  
Reaction Mechanism ◽  
Addition Reaction ◽  
Computational Study ◽  
Conjugate Addition

The reaction mechanism of a new conjugate addition reaction of organozinc halides to enones is disclosed by a combined experimental/computational study.

Initial reaction mechanism of nitrogen-doped zinc oxide with atomic layer deposition

2009 ◽  
Vol 517 (15) ◽  
pp. 4355-4359 ◽  
Author(s):  
Lin Dong ◽  
Qing-Qing Sun ◽  
Yu Shi ◽  
Hao-Wen Guo ◽  
Han Liu ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Reaction Mechanism ◽  
Atomic Layer Deposition ◽  
Atomic Layer ◽  
Initial Reaction ◽  
Nitrogen Doped ◽  
Layer Deposition

scholarly journals Does trust influence the informal lending decision? An investigative analysis

2003 ◽  
Vol 6 (1) ◽  
pp. 72-88 ◽  
Author(s):  
Ntiedo J. Umoren
Keyword(s):  
Decision Making ◽  
Protocol Analysis ◽  
Sufficient Evidence ◽  
Initial Reaction ◽  
Decision Making Process ◽  
Verbal Protocol ◽  
Verbal Protocol Analysis ◽  
Entrepreneurial Development ◽  
Lending Decision

This study analysed the role of trust in informal lending decision-making process. By applying verbal protocol analysis, this paper empirically examined the role of trust and cooperation in lender’s initial reaction to potential lending opportunities, and the lender’s assessment of the intermediary responsible for providing the initial referral of the lending opportunity. The results corroborate earlier findings, and provide sufficient evidence to confirm that about 93 per cent of lending opportunities presented to informal lenders are rejected. It also shows that considerable reliance is placed on the brokers presenting the opportunities. The result also indicates that the dearth of entrepreneurial development in Nigeria is tied implicitly to the instant trust and instant cooperation paradigm.

scholarly journals Zirconocene-Catalyzed Dimerization of α-Olefins: DFT Modeling of the Zr-Al Binuclear Reaction Mechanism

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3565 ◽  
Author(s):  
Ilya Nifant’ev ◽  
Alexander Vinogradov ◽  
Alexey Vinogradov ◽  
Stanislav Karchevsky ◽  
Pavel Ivchenko
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Effective Agent ◽  
Functional Theory ◽  
Dft Simulation ◽  
Dft Modeling ◽  
Dft Simulations

Zirconocene-mediated selective dimerization of α-olefins usually occurs when precatalyst (η5-C5H5)2ZrCl2 is activated by minimal excess of methylalumoxane (MAO). In this paper, we present the results of density functional theory (DFT) simulation of the initiation, propagation, and termination stages of dimerization and oligomerization of propylene within the framework of Zr-Al binuclear mechanism at M-06x/DGDZVP level of theory. The results of the analysis of the reaction profiles allow to explain experimental facts such as oligomerization of α-olefins at high MAO/(η5-C5H5)2ZrCl2 ratios and increase of the selectivity of dimerization in the presence of R2AlCl. The results of DFT simulations confirm the crucial role of the presence of chloride in the selectivity of dimerization. The molecular hydrogen was found in silico and proven experimentally as an effective agent that increases the rate and selectivity of dimerization.

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