TY - JOUR
T1 - A two-step electron-driven proton transfer mechanism for the solution-phase nonradiative decay process of squaraine molecule
AU - Ozawa, Hitoshi
AU - Yashiro, Kazunori
AU - Yabushita, Satoshi
N1 - Funding Information:
The authors acknowledge Prof. Koji Suzuki and Dr. Keitaro Umezawa of Keio University for their suggestion of a theoretical study on SQ-DMA. This work has been supported by Grants-in-Aid for Scientific Research funded by MEXT (grant no. JSPS24550032 ) in Japan. The computations were partly carried out using the computer facilities at the Research Center for Computational Science, Okazaki National Institutes.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/4/1
Y1 - 2015/4/1
N2 - The strong solvent polarity dependence observed in the nonradiative decay rates of Bis[4-(dimethylamino)phenyl]squaraine (SQ-DMA) had previously been explained by the twisted intramolecular charge transfer mechanism. However, our recent theoretical study did not support this mechanism. We theoretically study the possibility of electron-driven proton transfer (EDPT) processes between an alcohol solvent molecule and the CO- groups of SQ-DMA using a complex model. The results actually support the EDPT mechanism that proceeds via two nonadiabatic transitions: the first from the locally excited (π → π∗) state of SQ-DMA to the charge transfer (CT) state, and the second from the CT to S0 states.
AB - The strong solvent polarity dependence observed in the nonradiative decay rates of Bis[4-(dimethylamino)phenyl]squaraine (SQ-DMA) had previously been explained by the twisted intramolecular charge transfer mechanism. However, our recent theoretical study did not support this mechanism. We theoretically study the possibility of electron-driven proton transfer (EDPT) processes between an alcohol solvent molecule and the CO- groups of SQ-DMA using a complex model. The results actually support the EDPT mechanism that proceeds via two nonadiabatic transitions: the first from the locally excited (π → π∗) state of SQ-DMA to the charge transfer (CT) state, and the second from the CT to S0 states.
UR - http://www.scopus.com/inward/record.url?scp=84929380065&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84929380065&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2015.02.025
DO - 10.1016/j.cplett.2015.02.025
M3 - Article
AN - SCOPUS:84929380065
SN - 0009-2614
VL - 625
SP - 78
EP - 83
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -