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Hydrolytic degradation of α‐substituted polyglycolic acids: A semiempirical computational study
Author(s) -
Pratt Lawrence M.,
Chu C.C.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140707
Subject(s) - mndo , chemistry , steric effects , alkyl , exothermic reaction , hydrolysis , computational chemistry , molecule , enthalpy , thermodynamics , organic chemistry , physics
Abstract The two‐step hydrolyses of substituted polyglycolic acids are modeled by the semiempirical MNDO Hamiltonian using small molecule analogs to determine the effect of the alkyl substituents on the reaction and activation enthalpies. Reaction enthalpies remain reasonably constant up to three carbons, before becoming less exothermic for large alkyl substituents. Activation enthalpies show patterns that can be explained by steric effects. © 1993 John Wiley & Sons, Inc.