scholarly journals Mechanistic investigation of CO generation by pyrolysis of furan and its main derivatives

RSC Advances ◽  
2019 ◽  
Vol 9 (16) ◽  
pp. 9099-9105 ◽  
Author(s):  
Baizhong Sun ◽  
Honglin Liang ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Shuai Guo
Keyword(s):  
Quantum Chemical ◽  
Ring Opening ◽  
Reaction Pathways ◽  
Pyrolysis Reaction ◽  
Chemical Theory ◽  
Mechanistic Investigation

Quantum chemical theory has been used to study the furan and its derivatives pyrolysis reaction, nine possible reaction pathways has been studied. Results show that decarbonylation of CO after ring opening is easier than direct decarbonylation.

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

2019 ◽  
Author(s):  
Lucy van Dijk ◽  
Ruchuta Ardkhean ◽  
Mireia Sidera ◽  
Sedef Karabiyikoglu ◽  
Özlem Sari ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Studies ◽  
Mechanistic Investigation ◽  
Allyl Halides

A mechanism for Rh(I)-catalyzed asymmetric Suzuki-Miyaura coupling with racemic allyl halides is proposed based on a combination of experimental studies and quantum chemical calculations. <br>

Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

2011 ◽  
Vol 221 ◽  
pp. 180-183 ◽  
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Bisphenol A ◽  
Density Function ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Ring Opening Reaction ◽  
Calculation Results ◽  
Opening Process

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

scholarly journals Behaviour Modelling of Organic Bases in the Oxyalkylation Reaction of Proton-Containing Nucleophiles

2018 ◽  
Vol 43 (2) ◽  
pp. 121-135 ◽  
Author(s):  
Stanislav Bakhtin ◽  
Elena Shved ◽  
Yuliia Bespal'ko ◽  
Yuliia Stepanova
Keyword(s):  
Quantum Chemical ◽  
Ring Opening ◽  
Uv Spectroscopy ◽  
Activation Parameters ◽  
Oxirane Ring ◽  
Acetate Anion ◽  
Reactive Intermediate ◽  
Model Base ◽  
Organic Bases ◽  
Initial Base

The mechanism of action of nucleophilic and non-nucleophilic bases in the system “acetic acid (HOAc) – epichlorohydrin (ECH) – R3X (R = alkyl, X = N, P)” has been studied. The observed orders of the reaction with respect to the components were found. It has been proved that the catalytic activity of the starting bases is determined by their nucleophilicity, rather than basicity. It is shown that the crucial stage of the reaction is the quaternisation of the starting base with the formation of a reactive intermediate, the acetate anion. Monitoring of possible paths of oxirane ring-opening by the initial base and the acetate anion was carried out. The behaviour of the model base, triphenylphosphine, in the quaternisation reaction was studied by UV spectroscopy. The rate constants of quaternisation in the reaction of tribenzylamine and triphenylphosphine with ECH have been estimated. The activation parameters of the stages of oxirane ring-opening by trimethylamine and the acetate anion were calculated using a quantum chemical method. It has been shown that the starting base attacks only the activated oxirane, while the acetate anion is capable of nucleophilic opening of both activated and non-activated ECH rings. A scheme for the catalytic opening of the oxirane ring by the bases in the system “ECH – HOAc – R3X” is proposed, which includes a series of both consecutive and parallel stages leading to the formation of the reaction product.

scholarly journals Data for quantum-chemical modeling of the mechanisms of ring-opening polymerization of methyl ethylene phosphate

Data in Brief ◽  
2019 ◽  
Vol 26 ◽  
pp. 104431 ◽  
Author(s):  
Ilya E. Nifant'ev ◽  
Andrey V. Shlyakhtin ◽  
Maxim A. Kosarev ◽  
Pavel D. Komarov ◽  
Stanislav G. Karchevsky ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Ring Opening ◽  
Ring Opening Polymerization ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling
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