| Theoretical Investigation of Structural and Electronic Properties of Azophenol Molecular Switches and its Derivatives |
| کد مقاله : 1171-PHYCHEM23 |
| نویسندگان |
|
مرتضی زارع *1، فاطمه امیدیان2 1دانشگاه شهید چمران اهواز 2دانشگاهشهید چمران اهواز |
| چکیده مقاله |
| The quantum chemical calculations have been utilized for obtaining the equilibrium geometries and transition states of four azophenol molecular photoswitches. The transition structures were obtained for two mechanism (rotation and inversion). For all studied molecules, the trans isomers are more stable than the cis configurations both in the vacuum and ethanol solvent. The cis-to-trans thermal isomerization pathways were studied using relaxed potential energy surface scan. The transition structures were obtained and the barrier energies were predicted for rotation and inversion mechanisms. The rotation pathway was found to be preferred |
| کلیدواژه ها |
| Molecular photoswitches; Azophenol; Transition state; DFT. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |