Ab initio Molecular Orbital Study of Dithiopyrrolopyrrole and Its Structural Isomers

Ab initio molecular orbital calculations at HF/6-31G*, HF/6-311+G**, and B3LYP/6-311+G** levels of theory for geometry optimization are reported for 1,4-dithiopyrrolo[3,4-c]pyrrole (DtPP, 1) and its twelve structural isomers (2-13). Compounds 1-3 include 2 C─CH and 2 NH─CS structural units. Structur...

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Bibliographic Details
Published in:Phosphorus, sulfur, and silicon and the related elements sulfur, and silicon and the related elements, 2005-02, Vol.180 (2), p.443-451
Main Authors: Nourmohammadian, Farahnaz, Yavari, Issa, Ajami, Dariush
Format: Article
Language:English
Subjects:
Ab initio calculation
dithiopyrrolopyrrole
pigments
structural isomers
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Summary:Ab initio molecular orbital calculations at HF/6-31G*, HF/6-311+G**, and B3LYP/6-311+G** levels of theory for geometry optimization are reported for 1,4-dithiopyrrolo[3,4-c]pyrrole (DtPP, 1) and its twelve structural isomers (2-13). Compounds 1-3 include 2 C─CH and 2 NH─CS structural units. Structural isomers 4-7 include 2 C-CH units, together with 2 NH and 2 C-S groups. Isomers 8-13 possess 2 CH, 2 C, 2 NH, and 2 C─S fragments. According to these calculations, isomers 2, 4, and 8, are more stable than 1.
ISSN:1042-6507
1563-5325
DOI:10.1080/104265090517154