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A Computational Study of Solvent and Electric Field Effects on Propylene Oxide Ring‐Opening Reaction
Author(s) -
Jin ChengYu,
Chen Lei,
Yang HuiQing,
Chen ZhaoXu
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903710
Subject(s) - ethylene oxide , propylene oxide , solvent , ring (chemistry) , solvent effects , dipole , ethylene glycol , chemistry , oxide , electric field , computational chemistry , chemical reaction , thermodynamics , chemical physics , organic chemistry , physics , polymer , quantum mechanics , copolymer
Ethylene glycol (EG) is an important chemical and is widely used in the chemical industry. Hydration of ethylene oxide is a common way to produce EG. We performed density function calculations of propylene oxide (PO) ring‐opening reaction under basic, neutral and acidic conditions. We examined the influence of the solvent and electric field (EF) on the geometry, kinetics and thermodynamics of the ring‐opening. The solvent effect increases/decreases the ring‐opening barriers in the basic/neutral systems and EF exhibits significant influence on barriers and reaction heats in basic condition. All the energetic variation due to solvent and EF can be rationalized with the dipole moments of reactants, transition states, and products.