A computational study on the mechanism and the kinetics of urethane formation

2011 ◽  
Vol 963 (1) ◽  
pp. 168-175 ◽  
Author(s):  
Mustafa Çoban ◽  
F. Aylin S. Konuklar
Keyword(s):  
Computational Study ◽  
Urethane Formation ◽  
Kinetics Of

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Kinetics of urethane formation from isophorone diisocyanate: The alcohol nature effect

2016 ◽  
Vol 57 (3) ◽  
pp. 319-325 ◽  
Author(s):  
S. V. Karpov ◽  
V. P. Lodygina ◽  
V. V. Komratova ◽  
A. S. Dzhalmukhanova ◽  
G. V. Malkov ◽  
...  
Keyword(s):  
Isophorone Diisocyanate ◽  
Urethane Formation ◽  
Kinetics Of

Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

2019 ◽  
Vol 21 (41) ◽  
pp. 23162-23168
Author(s):  
Marco D'Abramo ◽  
Sara Del Galdo ◽  
Andrea Amadei
Keyword(s):  
Temperature Dependence ◽  
Computational Study ◽  
Computational Modelling ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of ◽  
Unfolding Thermodynamics

Here we present a theoretical–computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein.

Kinetics of urethane formation from isophorone diisocyanate: The catalyst and solvent effects

2016 ◽  
Vol 57 (4) ◽  
pp. 422-428 ◽  
Author(s):  
S. V. Karpov ◽  
V. P. Lodygina ◽  
V. V. Komratova ◽  
A. S. Dzhalmukhanova ◽  
G. V. Malkov ◽  
...  
Keyword(s):  
Solvent Effects ◽  
Isophorone Diisocyanate ◽  
Urethane Formation ◽  
Kinetics Of

Computational study on the mechanism and kinetics of Cl-initiated oxidation of vinyl acetate

2014 ◽  
Vol 94 ◽  
pp. 63-73 ◽  
Author(s):  
Jing Li ◽  
Haijie Cao ◽  
Dandan Han ◽  
Mingyue Li ◽  
Xin Li ◽  
...  
Keyword(s):  
Vinyl Acetate ◽  
Computational Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Computational study on the mechanisms and kinetics of the CH2CCl + O2 reaction

2020 ◽  
Vol 98 (8) ◽  
pp. 395-402
Author(s):  
Yunju Zhang ◽  
Bing He ◽  
Yuxi Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Pressure Dependence ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Computational Study ◽  
Tddft Calculations ◽  
Temperature And Pressure ◽  
Kinetics Of

The potential energy surface for the CH2CCl + O2 reaction has been investigated by using the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) method. Two type reaction mechanisms have been located. The H-abstraction of CH2CCl by O2 generates CHCCl + HO2 surmounting a 20.86 kcal/mol barrier. The addition between O2 and CH2CCl proceeds to an intermediate CH2CClO2 (IM1t and IM1c) without a barrier, which can further dissociate or isomerize to various products with the complicated processes. The temperature and pressure dependence rate constants for the CH2CCl + O2 reaction were computed by means of multi-channel RRKM-TST theory. Moreover, TDDFT calculations imply that IM1t, IM1c, IM2, IM4, IM5t, and IM5c will photolyze under the sunlight.

Organotin carboxylate catalyst in urethane formation in a polar solvent: an experimental and computational study

RSC Advances ◽  
2015 ◽  
Vol 5 (60) ◽  
pp. 48935-48945 ◽  
Author(s):  
Ransi Devendra ◽  
Neil R. Edmonds ◽  
Tilo Söhnel
Keyword(s):  
Polar Solvent ◽  
Computational Study ◽  
Polar Solvents ◽  
Alkoxy Derivative ◽  
Urethane Formation

Organotin carboxylates catalyse aliphatic urethane reaction in polar solvents through an O-coordinated mechanism by forming an alkoxy derivative.

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