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A DFT study of gas-phase basicity of cyclic guanidine derivatives

Briš, Anamarija; Glasovac, Zoran; Margetić, Davor
A DFT study of gas-phase basicity of cyclic guanidine derivatives // Book of Abstratcts
Zagreb, Hrvatska, 2019. str. 15-15 (poster, međunarodna recenzija, sažetak, znanstveni)

A DFT study of gas-phase basicity of cyclic guanidine derivatives

Briš, Anamarija ; Glasovac, Zoran ; Margetić, Davor

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

Book of Abstratcts / - , 2019, 15-15

Computational Chemistry Day 2019

Mjesto i datum
Zagreb, Hrvatska, 11.-11.05.2019.

Vrsta sudjelovanja

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Gas-phase basicity ; cyclic guanidine ; DFT

Natural and synthetic guanidines are drawing a much interest due to their interesting physico- chemical properties.[1] Guanidines are commonly occurring functionality in nature, therefore, a lot of research has been done in bioorganic chemistry with the aim to discover and design pharmacologically active guanidine derivatives. [2] Also, the very high basicity (superbasicity) of neutral organic guanidine compounds is commonly employed in homogeneous catalysis.[1] There are already many different studies on basicity of different guanidine derivatives with the focus on finding new organic superbases and developing synthesis of those compounds.[3] Herein, we report our methodical study of the gas-phase basicity (GB) of various cyclic guanidine derivatives by Density Functional Theory (DFT) calculations. Considered guanidines differ in the number of nitrogen atoms incorporated in heterocyclic rings as well as in the size of heterocyclic rings (Scheme 1). To locate the most stable structures of the neutral and protonated forms, a set of possible conformations were optimized. The most important structural parameters beneficially contributing to the stability of the structure are identified.

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Institut "Ruđer Bošković", Zagreb