Crystallography and DFT Studies of Synthesized Tetraketones
| Autor: | Elma Veljović, Krešimir Molčanov, Mirsada Salihović, Una Glamočlija, Amar Osmanović, Nevzeta Ljubijankić, Selma Špirtović-Halilović |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Acta Chimica Slovenica, Vol 69, Iss 1, Pp 243-250 (2022) |
| Druh dokumentu: | article |
| ISSN: | 1318-0207 1580-3155 |
| DOI: | 10.17344/acsi.2021.7329 |
| Popis: | Two tetraketone derivatives, one previously reported and one novel, were synthesized, whose structures have been confirmed by elemental analyses, NMR, HPLC-MS, and IR spectroscopy. The crystal structures of synthesized tetraketones were determined using X-ray single-crystal diffraction. To analyze the molecular geometry and compare with experimentally obtained X-ray crystal data of synthesized compounds 1 (2,2'-((4-nitrophenyl)methylene)bis(5,5-dimethylcyclohexane-1,3-dione)) and 2 (2,2'-((4-hydroxy-3-methoxy-5-nitrophenyl)methylene)bis(5,5-dimethylcyclohexane-1,3-dione)), DFT calculations were performed with the standard 6-31G*(d), 6-31G**, and 6-31+G* basis sets. The calculated HOMO-LUMO energy gap for compound 1 was 4.60 eV and this value indicated that compound 1 is chemically more stable compared to compound 2 whose energy gap was 3.73 eV. Both compounds' calculated bond lengths and bond angles were in very good accordance to experimental values determined by X-ray single-crystal diffraction. |
| Databáze: | Directory of Open Access Journals |
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