Artículo de revista
Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH
Fecha
1999Registro en:
Molecular Physics, Volumen 96, Issue 1, 2018, Pages 61-70
13623028
00268976
10.1080/00268979909482938
Autor
Gutiérrez-Oliva, Soledad
Letelier, J. R.
Toro-LabbÉ, A.
Institución
Resumen
A theoretical study is reported of the mechanisms for internal rotation of hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH) and hydrogen persulphide (HSSH). Calculations at the ab initio HF//6-311G** and MP2//6-311G** levels show that these are gauche molecules presenting double-barrier torsional potentials. Important results have been obtained: two different isomerization mechanisms (trans and cis) have been characterized in terms of specific local interactions; the corresponding energy barriers have been classified according to through bond and through space interactions; and the principle of maximum hardness is qualitatively verified in all three molecules. © 1999 Taylor & Francis Group, LLC.