Benzothiazolinic Spiropyran to Merocyanine Photo-switching: a TD-DFT study
عنوان مقاله: Benzothiazolinic Spiropyran to Merocyanine Photo-switching: a TD-DFT study
شناسه ملی مقاله: IRCCE07_016
منتشر شده در هفتمین کنفرانس بین المللی شیمی و مهندسی شیمی در سال 1399
شناسه ملی مقاله: IRCCE07_016
منتشر شده در هفتمین کنفرانس بین المللی شیمی و مهندسی شیمی در سال 1399
مشخصات نویسندگان مقاله:
H Roohi - Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
T Rostami - Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
خلاصه مقاله:
H Roohi - Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
T Rostami - Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
Benzothiazolinic spiropyran containing a methoxy group at ortho position as well as NO2 group para to the phenolic oxygen atom was used to investigate the photo-switching process. The photophysical properties and relative energies were explored at CAM-B3LYP/6-31G(d) level of theory. As observed, the process of switching in the excited state is faster than the ground state because of the lower energy barrier in the excited state. A red shift of 549.5 nm in fluorescence emission with oscillator strength of 0.571 was found for photo-switched merocyanine.
کلمات کلیدی: Benzothiazolinic spiropyrans; Photo-switching; TD-DFT
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1040701/