Premium
Cover Image, Volume 117, Issue 11
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25256
Subject(s) - hydrogen atom abstraction , alkene , chemistry , hydrogen , crystallography , organic chemistry , catalysis
Geometry of the transition state involved in abstraction of two hydrogen atoms from dihydrolipoic acid (diLA) is shown in the figure. Theoretical calculations reveal that diLA would scavenge H 2 O 2 by double hydrogen abstraction from two carbon or a carbon and a sulphur sites. The OH radicals formed due to dissociation of H 2 O 2 abstract a hydrogen atom each from carbon or sulphur site of diLA and get converted into H 2 O molecules. The nature of each CC bond from where double hydrogen abstraction takes place changes from single to double due to which diLA transforms from an alkane into an alkene. (DOI: 10.1002/qua.25355 ).