Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1200, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2021.113247
Keywords
HLCT; LE; CT; Theoretical investigation; TD-DFT; Multiple donors or acceptors
Categories
Funding
- Scientific Research Funding Project of Education Department of Liaoning Province [LQGD2019011]
- National Natural Science Foundation of China [51603127]
Ask authors/readers for more resources
This paper analyzes the formation of the HLCT state using a donor-acceptor molecule, TPA-Nz, and finds that in a molecular with multiple donors or acceptors, the excited state can be divided into three types. Additionally, the number of new-formed excited state is equal to the number of acceptors.
Hybridized local and charge-transfer excited state (HLCT) is an excited state formed by the re-interaction of the intrinsic locally-excited (LE) state and charge-transfer (CT) state. In this paper, a donor-acceptor (D-A) molecule TPA-Nz is used as a benchmark to analyze the formation of the HLCT state. By changing the number of the D or A, the excited state energy and properties are summarized. We found that in a molecular with multiple donors or acceptors, the excited state formed can be divided into three types. If the energy of the intrinsic LE state is lower than the CT state, the HLCT state dominated by the LE state will be in the lowest energy, the HLCT state dominated by the CT state will be in the higher energy, and new CT state will be formed in the highest part. The number of new-formed excited state is equal to the number of acceptor.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available