Naslov
Experimental and DFT studies of hydrogen bonds in salicylaldehyde-4-phenylthiosemicarbazone

Autori
Pičuljan, Katarina ; Novak, Predrag ; Biljan, Tomislav ; Hrenar, Tomica ; Rubčić, Mirta ; Cindrić, Marina ; Meić, Zlatko

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

Izvornik
Math/Chem/Comp 2006 : Abstracts / - , 2006, 61-61

Skup
Math/Chem/Comp 2006

Mjesto i datum
Dubrovnik, Hrvatska, 19.06.2006. - 24.06.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
hydrogen bonds; salicylaldehyde-4-phenylthiosemicarbazone; NMR; DFT

Sažetak
Thiosemicarbazones and their metal complexes have attracted much interest nowdays owing to their chemical and biochemical significance. It was demonstrated that they exhibited biological activity as anti-cancer, anti-viral, anti-bacterial and anti-fungal agents. Salicylaldehyde-4-phenylthiosemicarbazone (SALTSC-4Ph) posseses several proton-donor and proton-acceptor groups and therefore can form both intra- and inter-molecular hydrogen bonds. Exploring H-bond structure of SALTSC-4Ph makes a significant contribution to understanding of its bioactivity. The results of H-bonding interaction studies in both protonated and deuteriated (OH and OD) SALTSC-4Ph are reported. A combination of experimental and theoretical methods enabled a straightforward assignment of vibrational modes in IR and Raman spectra and elucidated the nature of H-bonds in solution. Investigation of deuterium isotope effects in NMR spectra gave further insight into these interactions. Quantum chemical calculations at the B3LYP/6-31G* level including the explicit solvent molecule were performed. Apart from intramolecular H-bonds, SALTSC-4Ph was also found to form stable complexes with acetone and DMSO molecules.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA