AB initio study of the structural, electronic, and nonlinear optical properties of pyrrole derivatives
| Autor: | F. Meyers, J.L. Brédas, J.M. Toussaint, C. Adant |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
Chemistry
Mechanical Engineering Imine Metals and Alloys Ab initio Conjugated system Condensed Matter Physics Polyene Ring (chemistry) Acceptor Electronic Optical and Magnetic Materials Condensed Matter::Materials Science chemistry.chemical_compound Mechanics of Materials Computational chemistry Materials Chemistry Molecule Physics::Chemical Physics Pyrrole |
| Zdroj: | Synthetic Metals. 43:3559-3562 |
| ISSN: | 0379-6779 |
| DOI: | 10.1016/0379-6779(91)91350-j |
| Popis: | We present ab initio Hartree-Fock 3-21G calculations on the geometric structure, electronic properties, and first-order (α) and second-order (β) polarizabilities of novel donor-acceptor charge-transfer molecules where the conjugated path contains a pyrrole ring with the nitrogen either in the oxidized imine state or in the reduced amine state; the donor is the amino group, and the acceptor is the nitro group. The results of our calculations are compared with those involving more conventional conjugated paths such as polyene linkages or phenyl of the pyrrole-containing conjugated segments. |
| Databáze: | OpenAIRE |
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