A Detailed Theoretical UV Study of Some Azo-Acrylate Compounds:Density Functional StudyCavus MS1*, Gur M2, Vurdu CD1, Kocaokutgen H4, Sayiner G3 and Kandemirli F1
- *Corresponding Author:
- Cavus MS
Biomedical Engineering Department, Faculty of Engineering and Architecture
Kastamonu University, Kastamonu, 37100, Turkey
E-mail: [email protected]
Received date: 06/04/2016 Accepted date: 15/04/2016 Published date: 19/04/2016
In this study, UV calculations of some azo-ester derivatives substituted 4-acryloyloxy group in the gas phase and the solvent phases (ethanol, dimethylformamide and chloroform) for neutral form and gas phase for their protonated forms have been studied theoretically by using density functional theory. On the UV-Vis values, bathochromic, hyperchromic or hypsochromic effects have been observed, depending on the substituents and the polarity of the media. In case of the increase of the electron donating or attractive effect to azobenzene residues, π → π* transition have been determined to undergo bathochromic shift. Result of the calculated UV spectra compared with experimental results was found almost well. Besides, results reveal that the main molecular orbitals, contributed in the electronic transitions, are highest occupied molecular orbital and lowest unoccupied molecular orbital.