ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Hartree-Fock crystal orbital calculations of two crystalline organic iodides, tetrathiafulvalenium triiodide (TTF∗I3) and dipyridinium decaiodide (NHC5H5)2∗I10, were carried out. The former crystal contains no true polyiodide chains, whereas such chains are present in the latter crystal. In such a way, the effect of the polyiodide chain formation on the electronic structure of crystalline organic iodides was studied. The present calculations show that crystalline organic iodides with polyiodide chains could, in principle, be quasi-one-dimensional semiconductors. A polyiodide chain could be a carrier of semiconductivity only when it is formed by fully charged iodide anions (no charge transfer from the chain). © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 473-479, 1997
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
