Veljović, Elma; Molčanov, Krešimir; Salihović, Mirsada; Glamočlija, Una; Osmanović, Amar; Ljubijankić, Nevzeta; Špirtović-Halilović, Selma (2022) Crystallography and DFT Studies of Synthesized Tetraketones. Acta chimica slovenica, 69 (1). pp. 243-250. ISSN 1318-0207
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Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Tetraketones ; X-ray diffraction ; DFT ; HOMO-LUMO energies |
| Subjects: | NATURAL SCIENCES > Chemistry |
| Divisions: | Division of Physical Chemistry |
| Depositing User: | Krešimir Molčanov |
| Date Deposited: | 07 Apr 2023 06:44 |
| URI: | http://fulir.irb.hr/id/eprint/7925 |
| DOI: | 10.17344/acsi.2021.7329 |
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