Synthesis, reactions and DFT calculations of novel bis(chalcones) linked to a thienothiophene core through an oxyphenyl bridge
| Autor: | Ahmed E. M. Mekky, Ahmed H. M. Elwahy, Ahmad M. Farag, Hussien Moustafa, Osama M. Sayed |
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| Rok vydání: | 2016 |
| Předmět: |
010405 organic chemistry
Chemistry General Chemical Engineering Hydrazine General Chemistry 010402 general chemistry Equilibrium geometry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Dipole Computational chemistry Density functional theory Atomic charge Total energy Hydrate HOMO/LUMO |
| Zdroj: | RSC Advances. 6:10949-10961 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/c5ra27322f |
| Popis: | A synthesis of novel isomeric bis(chalcones) based-thienothiophene and study of their synthetic utilities as building blocks for novel bis(dihydroisoxazoles), bis(dihydropyrazoles) and bis(dihydropyrimidines) each linked to a thienothiophene core through an oxyphenyl bridge is reported. Density functional theory (DFT) calculations at the B3LYP/6-31G level of theory have been carried out to investigate the equilibrium geometry of the novel isomeric chalcones 7 and 10. Moreover, total energy, energy of the HOMO and LUMO and Mullikan atomic charges were calculated. In addition, the dipole moment and orientation of the two π-isoelectronic chalcones 7 and 10 have been measured and their interactions with hydrazine hydrate to form dihydropyrazoles have been studied. |
| Databáze: | OpenAIRE |
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