Abinitio study of the reaction of chlorine atoms with H2S, CH3SH, CH3SCH3 and CS2
Abstract
The geometries of adducts of Cl with H
2
S,
CH
3
SH, CH
3
SCH
3
and
CS
2
have been optimised in ab
initio MP2(Full)/6-311G** calculations and
vibrational frequencies have been calculated. The strength
of bonding increases along the series H
2
S,
CH
3
SH, CH
3
SCH
3
with the
replacement of a hydrogen by CH
3
increasing the
binding energy by ca. 25 kJ mol
-1
.
Transition states for the hydrogen abstraction reactions for
Cl with H
2
S and CH
3
SH have been
located at the same level of theory. In the case of
H
2
S, hydrogen abstraction could make a
significant contribution to the reaction. The
hydrogen-abstraction reaction is expected to be important in
the case of Cl+CH
3
SH.
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