ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the experimental data. A reduced potential function deduced from our calculations has been used to characterize the kinetics and thermodynamics of the rotational isomerization. The reported ab initio values of equilibrium constants are in good agreement with the experimental ones. From the analysis of the available experimental data, we have found that the free energy and enthalpy behavior are quite similar and that no noticeable entropy contributions are involved in the internal rotation, in agreement with previous studies on unimolecular isomerization processes.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560320606
