
TY  - JOUR
A1  - Harcourt, RD 
A1  - Smith, BJ 
A1  - Marsden, CJ 
T1  - Some semi-empirical molecular orbital studies of the origin of conformational preferences for free S<sub>2</sub>O<sub>4</sub><sup>2-</sup> and N<sub>2</sub>O<sub>4</sub>
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1984
VL  - 37
IS  - 7
SP  - 1553
EP  - 1561
KW  - 
UR  - https://doi.org/10.1071/CH9841553 
N2  - The results of some semi-empirical MO-CI calculations of the barriers to rotation around the S-S and N-N bonds of S2O42- and N2O4 are reported. The calculated barriers are expressed in terms of atomic, cis O-O overlap, coulombic repulsion and exchange contributions. The barrier analysis for N2O4 shows that cis O-O overlap stabilizes the planar relative to the skew conformer, whereas for free S2O42-, reduced coulombic repulsions stabilize the trans conformer relative to the eclipsed. Some CNDO/2 estimates of the rotation barrier for S2O42- are also reported. 
ER  -

