Notes on the Modeling of 3,3',4,4'-Tetrakis(alkylthio)-2,2',5,5'-tetra-thiafulvalenes by Molecular Mechanics and Parametrized MO Calculation

摘要

The pplycyclic species of 3,3',4,4'-tetrakis(alkylthio)-2,2',5,5'-tetrathiafulvalenes, which we will abbreviate BADT, are of experimental significance in the design and development of molecular solid-state conductors. They are effective electron donors in general, but we can expect details of their behavior to depend on details of their structure. We refer explicitly to the length of the alkyl chain. Singh and others have mounted a systematic experimental study of the family, with emphasis on structu