Investigation of Molecular Structure, Chemical Reactivity and Stability for Pyrrole Substitutes (Dual Anchoring System) Using Density Functional Theory.
The theoretical electron properties of Pyrrole Substitutes (R1, R2, R3 and R4) were carried out by using quantum chemical calculations. The optimized structures were obtained by the Density Functional Theory DFT/B3LYP level of theory using the basis set 6-31G. The optimized structures of compounds h...
| Publicado en: | Journal of Basrah Researches (Sciences) Vol. 41; no. 3A; pp. 24 - 36 |
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| Autores principales: | , , |
| Formato: | Artículo |
| Publicado: |
Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR)
2015
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |