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Theoretical study of initiated reaction mechanism of polymerization of maleic anhydride catalyzed by OH −1 anion
Author(s) -
Xiao Hua,
FengLi Bei,
Xin Wang,
XuJie Yang,
LuDe Lu
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20864
Subject(s) - maleic anhydride , polymerization , chemistry , reaction mechanism , transition state , density functional theory , catalysis , ion , reaction coordinate , computational chemistry , hydrate , polymer chemistry , copolymer , organic chemistry , polymer
A theoretical study of the polymerization reaction mechanism of maleic anhydride (MA) initiated by hydrate is presented. The reaction pathway has been studied with the density functional theory (DFT) method at the B3LYP/6‐311G** level. The geometrical parameters of transition states (TS) are optimized; intrinsic reaction coordinate (IRC) calculations have also been performed to obtain further credible features. Frequency analyses of all the stationary points are calculated at the same basis sets. The total energies of all geometries are corrected at second‐order Møller–Plesset (MP2)/6‐311G**. Calculation results reveal that the reaction mechanism is attributable to anion polymerization. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006