scholarly journals New Vistas on the Anionic Polymerization of Styrene in Non-Polar Solvents by Means of Density Functional Theory

Polymers ◽  
2016 ◽  
Vol 8 (10) ◽  
pp. 371 ◽  
Author(s):  
Hideo Morita ◽  
Marcel Van Beylen
Keyword(s):  
Density Functional Theory ◽  
Anionic Polymerization ◽  
Density Functional ◽  
Polar Solvents ◽  
Functional Theory

Molecular density functional theory of solvation: From polar solvents to water

2011 ◽  
Vol 134 (19) ◽  
pp. 194102 ◽  
Author(s):  
Shuangliang Zhao ◽  
Rosa Ramirez ◽  
Rodolphe Vuilleumier ◽  
Daniel Borgis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polar Solvents ◽  
Functional Theory ◽  
Molecular Density

Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101697-101706 ◽  
Author(s):  
Tuhin S. Khan ◽  
Shelaka Gupta ◽  
Md. Imteyaz Alam ◽  
M. Ali Haider
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Polar Solvents ◽  
Functional Theory ◽  
Partially Saturated ◽  
Diels Alder Reaction ◽  
Reactivity Descriptor

​The retro-Diels–Alder (rDA) reaction of partially saturated 2-pyrones were studied using density functional theory (DFT) calculations in polar and non-polar solvents, and fundamental descriptors were proposed to understand the electronic and solvent effect.

scholarly journals The Mechanism of the Propagation in the Anionic Polymerization of Polystyryllithium in Non-Polar Solvents Elucidated by Density Functional Theory Calculations. A Study of the Negligible Part Played by Dimeric Ion-Pairs under Usual Polymerization Conditions

Polymers ◽  
2019 ◽  
Vol 11 (6) ◽  
pp. 1022
Author(s):  
Hideo Morita ◽  
Marcel Van Beylen
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Anionic Polymerization ◽  
Density Functional ◽  
Ion Pairs ◽  
Density Functional Theory Calculations ◽  
Dft Method ◽  
Functional Theory ◽  
Elementary Processes ◽  
Rate Of Reaction

The elementary processes occurring in the anionic polymerization of styrene with dimerically associated polystyryllithium (propagation during the anionic polymerization of dimeric polystyryllithium) in the gas phase and cyclohexane were studied using MX062X/6-31+G(d), a recently developed density functional theory (DFT) method and compared with the polymerization of styrene with non-associated polystyryllithium, which was described in a previous study. The most stable transition state in the reaction of styrene with dimeric polystyryllithium has a structure in which the side chains of styrene and the two chain end units of polystyryllithium are located in the same direction around the Li atom near the reactive site. The relative enthalpy for this transition state in cyclohexane is 28 kJ·mol−1, which is much lower than that for the reaction of non-associated polystyryllithium (51 kJ·mol−1). However, the relative free energy (which determines the rate constant) for the former is 93 kJ·mol−1, which is greater than that for the latter by 7 kJ·mol−1, indicating that the latter reaction (reaction with non-associated polystyryllithium) is advantageous over the former (reaction with dimeric polystyrylllithium). Their rates of reaction are also affected by initiator concentrations; in the case of reactions with low initiator concentrations, from which high molecular weight polymers are usually obtained, the rate of reaction corresponding to non-associated polystyryllithium is much larger than that corresponding to dimeric polystyryllithium.

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