scholarly journals A detailed reaction mechanism for elemental sulphur combustion in the furnace of sulphuric acid plants

2021 ◽  
Author(s):  
Najah Mahmoud Abumounshar ◽  
Salisu Ibrahim ◽  
Abhijeet Raj
Keyword(s):  
Reaction Mechanism ◽  
Sulphuric Acid ◽  
Elemental Sulphur ◽  
Detailed Reaction Mechanism

scholarly journals Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

2021 ◽  
Author(s):  
Fabian A. Watt ◽  
Lukas Burkhardt ◽  
Roland Schoch ◽  
Stefan Mitzinger ◽  
Matthias Bauer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Coordination Mode ◽  
Quantum Mechanical ◽  
Structural Comparison ◽  
Anion Complex ◽  
Steric Factors ◽  
Group 15 ◽  
Detailed Reaction Mechanism ◽  
The Ideal

We present the unprecedented <i>η</i>3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)<sub>2</sub>La(SCP) (<b>2</b>) [PN = N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-SCN)<sub>2</sub>La(PN)<sub>2</sub> (<b>3</b>) and azide bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-N3)<sub>2</sub>La(PN)<sub>2</sub> (<b>4</b>) complexes indicates that the [SCP]<sup>–</sup> coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π-orbital of the [SCP]<sup>–</sup> ligand to the LUMO of complex <b>2</b>, rendering it the ideal precursor for the first functionalization of the [SCP]<sup>–</sup> anion. Complex <b>2</b> was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]<sup>–</sup> ligand to form the first CAAC stabilized group 15 – group 16 fulminate-type complexes (PN)<sub>2</sub>La{SPC(<sup>R</sup>CAAC)} (<b>5a,b</b>) (R = Ad, Me). A detailed reaction mechanism for the SCP to SPC isomerization is proposed based on DFT calculations.

Quantum interference in the mechanism of H + LiH+ → H2 + Li+ reaction dynamics

2021 ◽  
Author(s):  
Jayakrushna Sahoo ◽  
Ajay Mohan Singh Rawat ◽  
Susanta Mahapatra
Keyword(s):  
Reaction Mechanism ◽  
Wave Packet ◽  
Quantum Interference ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Detailed Reaction Mechanism

In this work, the detailed reaction mechanism of the astrochemically relevant exoergic and barrierless, H + LiH+ → H2 + Li+ , reaction is investigated by both time-dependent wave packet...

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

Pyrolysis of Acetylene for Vacuum Carburizing of Steel: Modeling with Detailed Kinetics

2009 ◽  
Vol 7 (1) ◽  
Author(s):  
Rafi U Khan ◽  
Dominic Buchholz ◽  
Frank Graf ◽  
Rainer Reimert
Keyword(s):  
Sensitivity Analysis ◽  
Gas Chromatography ◽  
Reaction Mechanism ◽  
Flow Analysis ◽  
Reactor System ◽  
Vacuum Carburizing ◽  
Detailed Reaction Mechanism ◽  
Detailed Kinetics

Acetylene was pyrolyzed in a thermogravimetric reactor system under the vacuum carburizing conditions of steel. The products of pyrolysis were collected and analyzed by gas chromatography. The reactor was numerically simulated by using a detailed reaction mechanism. Sensitivity analysis and reaction flow analysis was performed under the investigated conditions to identify important reaction steps. The comparison of experimental and modeling results is discussed in this paper.

Kinetic Simulations of H2 Production from H2S Pyrolysis in Sulfur Recovery Units Using a Detailed Reaction Mechanism

2016 ◽  
Vol 30 (12) ◽  
pp. 10823-10834 ◽  
Author(s):  
Arjun Ravikumar ◽  
Abhijeet Raj ◽  
Salisu Ibrahim ◽  
Ramees K. Rahman ◽  
Ahmed Al Shoaibi
Keyword(s):  
Reaction Mechanism ◽  
H2 Production ◽  
Sulfur Recovery ◽  
Detailed Reaction Mechanism

Use of Phenacyl Thiosalicylates for the Preparation of 3-Hydroxybenzo[b]thiophene Derivatives

Synlett ◽  
2018 ◽  
Vol 29 (06) ◽  
pp. 810-814 ◽  
Author(s):  
Miroslav Soural ◽  
Patricia Trapani ◽  
Lubomír Kvapil ◽  
Pavel Hradil
Keyword(s):  
Reaction Mechanism ◽  
Nmr Spectroscopy ◽  
Reaction Intermediates ◽  
Detailed Reaction Mechanism ◽  
Acidic Conditions ◽  
Thiophene Derivatives ◽  
Phenacyl Esters

In this work, we attempted to synthesize thioflavonols using rearrangement of phenacyl thiosalicylates prepared by two different approaches and subjected to cyclization under acidic conditions. Contrary to our expectations, the isolated products were identified as (3-hydroxybenzo[b]thiophen-2-yl)(phenyl)methanones. The detailed reaction mechanism was elucidated by characterization of all reaction intermediates with HPLC and NMR spectroscopy. The applicability of the reaction using different phenacyl esters was tested.

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