Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 47, Pages 26184-26192Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03540b
Keywords
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Funding
- Ministry of Science and Technology (MOST) in Taiwan [103-2113-M-003-006-MY2]
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The main goal of this study is to provide systematic elucidation of the parameters that influence S -> T intersystem crossing (ISC). Particular attention is paid to: (i) the computation of S-n -> T-m spin-orbit coupling strength based on a non-adiabatic approach, (ii) crucial factors that facilitate ISC, such as the atomic number, ligand structure, and particularly the types of electronic transition, (iii) formulating a discussion on the standpoints of the fundamental photophysical theory. Combining the theoretical and empirical approaches, we then make semi-quantitative assessment of the ISC rate for certain representative transition metal (TM) complexes, the results of which allow us to develop a set of empirical rules that harness ISC for organometallics analogous to El-Sayed's rule for the classic organic compounds. We therefore present a critical and timely theoretical approach with the results matching quantitatively the experimental data, which serves as a prototype to access the photophysics of TM complexes in a facile and precise manner beneficial to researchers in the field of optoelectronics.
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