Naslov
Crystallography and DFT Studies of Synthesized Tetraketones

Autori
Veljović, Elma ; Molčanov, Krešimir ; Salihović, Mirsada ; Glamočlija, Una ; Osmanović, Amar ; Ljubijankić, Nevzeta ; Špirtović-Halilović, Selma

Izvornik
Acta chimica slovenica (1318-0207) 69 (2022), 1; 243-250

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Tetraketones ; X-ray diffraction ; DFT ; HOMO-LUMO energies

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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