دورية أكاديمية
Theoretical Prediction of Triplet-Triplet Energy Transfer Rates in a Benzophenone-Fluorene-Naphthalene System
| العنوان: | Theoretical Prediction of Triplet-Triplet Energy Transfer Rates in a Benzophenone-Fluorene-Naphthalene System |
|---|---|
| المؤلفون: | Si, Yubing, Liang, Wanzhen, Zhao, Yi, 赵仪 |
| بيانات النشر: | AMER CHEMICAL SOC |
| سنة النشر: | 2012 |
| المجموعة: | Xiamen University Institutional Repository |
| مصطلحات موضوعية: | ELECTRON-TRANSFER RATES, HYBRID DENSITY FUNCTIONALS, BRIDGED MOLECULAR-SYSTEMS, TRANSFER MATRIX-ELEMENTS, AB-INITIO CALCULATIONS, EXCITED-STATES, DISPERSION CORRECTIONS, EXCITATION TRANSFER, CHARGE-TRANSFER, SINGLET OXYGEN |
| الوصف: | Triplet-triplet energy transfer in benzophenone-fluorene and benzophenone-fluorene-naphthalene molecules is theoretically investigated by using the rate theories and electronic structure calculations established for electron transfer. From the calculated electronic couplings for the single-step tunneling and multistep hopping pathways of the energy transfer from the donor benzophenone to the acceptor naphthalene, it is found that the tunneling comes from the direct electronic couplings between the donor and acceptor states, other than the coupling via the virtual bridge state in the conventional superexchange mechanism. The mode-specific reorganization energy calculations reveal that only the several high-frequency modes dominate the energy transfer, leading to an important nuclear tunneling effect. Succeedingly, with use of the obtained parameters, Fermi's golden rule predicts the consistent energy transfer rates with experimental ones. ; National Science Foundation of China [20833004, 20833003, 21073146, 21133007]; National Basic Research Program of China [2011CB808501] |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 1932-7447 |
| العلاقة: | JOURNAL OF PHYSICAL CHEMISTRY C,2012,116（23）：12499-12507; http://dx.doi.org/10.1021/jp303705dTest; WOS:000305356200017; http://dspace.xmu.edu.cn/handle/2288/15264Test |
| DOI: | 10.1021/jp303705d |
| الإتاحة: | https://doi.org/10.1021/jp303705dTest http://dspace.xmu.edu.cn/handle/2288/15264Test |
| رقم الانضمام: | edsbas.9445AB29 |
| قاعدة البيانات: | BASE |
| تدمد: | 19327447 |
|---|---|
| DOI: | 10.1021/jp303705d |