Naslov
Density functional theory: 1H-NMR and 13C-NMR spectra of some schiff bases

Autori
Salihović, Mirsada ; Pazalja, Mirha ; Roca, Sunčica ; Špirtović-Halilović, Selma ; Veljović, Elma ; Šapčanin, Aida ; Begić, Sabina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
VI International scientific-professional symposium “Environmental resources, sustainable development and food production” – OPORPH 2019:Book of Abstracts / Ćatić, Sead - Tuzla : Tehnološki fakultet Univerziteta u Tuzli, 2019, 36-36

Skup
VI International Scientific-professional Symposium Environmental resources, sustainable development and food production (OPORPH 2019)

Mjesto i datum
Tuzla, Bosna i Hercegovina, 14.11.2019. - 15.11.2019

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
1H-NMR ; 13C-NMR ; DFT ; Spartan 14

Sažetak
The density functional theory (DFT) is a computational quantum chemistry method used in the research of the electron structure of atoms, molecules, and condensed phases, with the goal of molecular modeling. Using this theory, the properties of many systems can be determined using functions, or functions of other functions, which are in fact electronic density. For some synthesized Schiff bases, 1H-NMR and 13C-NMR isotropic chemical shifts and some other molecular properties were calculated using the DFT. The geometry optimizations of some Schiff base were calculated at the DFT level and the 6-31G* basis set. The calculations were carried out with the B3LYP functional, in which Becker’s non-local exchange and the Lee-Yang-Parr correlation functional were applied. Selected structural parameters of the optimized geometries of the Schiff bases were obtained by DFT method. The vibration frequencies of the fundamental modes of the compounds were precisely assigned and analyzed, and the theoretical results were compared with the experimental vibrations. The 1H- and 13C-NMR chemical shifts were calculated and the assignments were compared with the experimental values. The conducted research provided complete vibration assignments, structural information and NMR chemical shifts of these compounds. The DFT study has yielded respectable results because they were in good correlation with experimental results. The obtained theoretical results provide good guidelines in experimental work.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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