Naslov
NMR and DFT study of Hydrogen Bonding in Mono(salicylidene)carbohydrazide

Autori
Jednačak, Tomislav ; Novak, Predrag ; Parlov Vuković, Jelena ; Zangger, Klaus ; Hrenar, Tomica

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

Izvornik
Abstract Book / Konrat, Robert ; Kontaxis, Georg - Beč : Universität Wien, 2013, 23-23

Skup
Magnetic Moments in Central Europe

Mjesto i datum
Semmering, Austrija, 27.02.2013. - 03.03.2013

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
NMR spectroscopy; DFT calculations; Schiff bases; hydrogen bonding; tautomeric equilibria

Sažetak
Schiff bases derived from di- and tri- amines posses a number of interesting biological properties and a wide range of industrial and analytical applications. They can be easily prepared by a condensation of appropriate primary amine and carbonyl compounds. The structure and hydrogen bonding of mono(salicylidene)carbohydrazide in solution has been studied by applying NMR and quantum chemical (DFT) methods. This compound can exist in several tautomeric forms and has several reactive centers which can participate in both intra- and intermolecular hydrogen bonds. It has been demonstrated that different solvents and temperature affect the nature and structure of hydrogen bonds, which is in accordance with previously published results for the related systems. Furthermore, the analysis of NMR spectra and DFT calculations allowed the identification of the dominant tautomeric form present in solution. The obtained results can be further exploited for better understanding the influence of hydrogen bonds on the bioactivity of related derivatives.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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