Premium
ESR studies on carboxylic esters. Part 13 —electron spin resonance spectroscopy and molecular orbital calculations on the radical anions of 2‐oxo‐carbothioate and 2‐oxo‐carbodithioate esters
Author(s) -
Gassmann J.,
Günther H.,
Osternack K.,
Sawluk A.,
Thimm K.,
Voss J.
Publication year - 1994
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260321011
Subject(s) - chemistry , electron paramagnetic resonance , spin density , molecular orbital , alkyl , spin (aerodynamics) , spectroscopy , spectral line , radical , electron , photochemistry , computational chemistry , nuclear magnetic resonance , molecule , organic chemistry , condensed matter physics , physics , quantum mechanics , astronomy , aerospace engineering , engineering
Radical anions of alkyl α‐oxocarbothioates and α‐oxocarbodithioates are generated by in situ electroreduction. Their spin density distribution and configuration are discussed in terms of the ESR spectra and semi‐empirical (McLachlan‐type and AM1) MO calculations.