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Yuthana Tantirungrotechai. Theoretical study of photoinduced intramolecular electron transfer in Ru(II)-Re(I) mixed-valence complex. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2018.
Theoretical study of photoinduced intramolecular electron transfer in Ru(II)-Re(I) mixed-valence complex
Name: Rangsiman Ketkaew
Organization :
Thammasat University. Faculty of Science and Technology
Email :
rangsiman1993@gmail.com
Name: Jen-Shiang K. Yu
Organization :
National Chiao Tung University. Institute of Bioinformatics and Systems Biology, and Department of Biological Science and Technology
Organization :
Thammasat University. Faculty of Science and Technology
Email :
yt203y@gmail.com
Abstract:
We study the kinetics of photoinduced intramolecular electron transfer (PIET) of
[Ru(II)(dmb)2-(BL)-Re(I)(CO)3Cl]2+ complex, where BL is bridging ligand. The rate constant
of ET (kET) between donor and acceptor was determined following Marcus theory. The innersphere
reorganization energy (λinner) and electronics coupling matrix element (HDA) of
complex were computed in the framework of density functional theory (DFT). In this work,
we proposed two computational schemes for computing kET, comprised of (i) a truncated
model, where donor and acceptor are separate, and (ii) a full complex model, where the
constrained density functional theory (CDFT) was specifically used to calculate chargedconstrained
state. It is shown that CDFT can be used to access the diabatic state, in which
λinner and HDA have been computed directly. The role of BL in the efficiency of forward ET of
Ru-Re complex was systematically investigated. It indicates that the length of BL and
electron delocalization in π-conjugated linker play an important role in electronic
communication between donor and acceptor. Our study demonstrates that the low
reorganization energy is necessary for fast forward ET in Ru-Re complex.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2018
Modified:
2019-07-22
Issued:
2019-07-15
บทความ/Article
application/pdf
BibliograpyCitation :
In Prince of Songkla University Faculty of Science. Pure and Applied Chemistry International Conference (PACCON 2018) (pp.PH16-PH21). Songkla : Prince of Songkla University
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
0.036172 วินาที
Rangsiman Ketkaew
| Title | Contributor | Type |
|---|---|---|
| Theoretical study of photoinduced intramolecular electron transfer in Ru(II)-Re(I) mixed-valence complex
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Rangsiman Ketkaew;Jen-Shiang K. Yu;Yuthana Tantirungrotechai | บทความ/Article | |
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มหาวิทยาลัยธรรมศาสตร์ Rangsiman Ketkaew | Yuthana Tantirungrotechai | วิทยานิพนธ์/Thesis |
Jen-Shiang K. Yu
| Title | Contributor | Type |
|---|---|---|
| Theoretical study of photoinduced intramolecular electron transfer in Ru(II)-Re(I) mixed-valence complex
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Rangsiman Ketkaew;Jen-Shiang K. Yu;Yuthana Tantirungrotechai | บทความ/Article |
Yuthana Tantirungrotechai
| Title | Contributor | Type |
|---|---|---|
| Theoretical study of photoinduced intramolecular electron transfer in Ru(II)-Re(I) mixed-valence complex
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Rangsiman Ketkaew;Jen-Shiang K. Yu;Yuthana Tantirungrotechai | บทความ/Article | |
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