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An ab initio Investigation of the Mechanism of Ester Reduction
Author(s) -
Cremaschi Pietro,
Morosi Gabriele,
Simonetta Massimo
Publication year - 1981
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198106731
Subject(s) - ab initio , formate , chemistry , bond cleavage , cleavage (geology) , ion , computational chemistry , ab initio quantum chemistry methods , catalysis , molecule , materials science , organic chemistry , fracture (geology) , composite material
The radical anion of methyl formate dissociates with cleavage of the C alkyl O bond (a) According to ab ‐ initio calculations a system about 40 kcal/mol more stable than in the rupture of the C carbonyl O bond (b) is formed.