engleski

DFT Study of Guaiazulene

Quantum mechanics provides the mathematical apparatus for determining numerous properties of chemical systems, whereas computer programs carry out the necessary calculations. Guaiazulene is starting compound in many reactions for obtaining azulene derivatives with significant pharmacological activity. Calculations for guaiazulene were done using software Spartan 10. The guaiazulene molecule was optimized by B3LYP/6-31G* method. Chemical hardness, total energy, electronic chemical potential and electrophilicity were calculated and used to predict relative stability and reactivity of guaiazulene. Results of DFT study showed that guaiazulene possess good reactivity and behaves as nucleophile. These results were in good accordance with former experimental research about this compound.

Guaiazulene ; Chemical reactivity descriptors

Zbornik je ovbjavljen u: Bulletin of the Chemists and Technologists of Bosnia and Herzegovina, 2014., special issue