Ab initio Hartree–Fock crystal orbital studies on charge-transfer complexes: Different crystal modifications of the same compounds
✍ Scribed by E. B. Starikov
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 414 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Ab initio Hartree᎐Fock crystal-orbital calculations of dimorph
Ž
. tetramethyltetraselenafulvalene᎐tetracyanoquinodimethane TMTSF᎐TCNQ and Ž . dibenzotetrathiafulvalene᎐tetracyanoquinodimethane DBTTF᎐TCNQ , both as red and black crystals, were carried out. The crystal structures of the red and black TMTSF᎐TCNQ are essentially different from each other, whereas the red and black DBTTF᎐TCNQ are Ž . qualitatively very similar although not completely isomorphous . The results of the present calculations definitely show that even subtle differences in the crystal structures are crucial for the electronic properties of the systems under study.