Semiempirical Study of Geometries and Valence Isomerization of Pyrene-4,5-oxide and Pyrene-2,3-oxide, Their Oxepines and Related Compounds

Croatica Chemica Acta

Rioseras-Garcia, Maria J.¹  Hernando-Huelmo, Jose M.¹ 

[1] Departamento de Química Física, Universidad de Valladolid, 47005-Valladolid, Spain

关键词: annulenes;    pyrene;    oxepines;    valence isomerization;    AM1 and MNDO methods;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

A conformational Study of the energies and geometries of the stable compounds obtained from pyrene via enzymatic treatment with oxygen has been carried out using two semiempirical quantum mechanical methods: AM1 and MNDO. The energies of...

【 授权许可】

Unknown