期刊
INORGANIC CHEMISTRY
卷 53, 期 20, 页码 11015-11019出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic501430x
关键词
-
In this Article, we address the complexity of the emissive processes of a square-planar heteroleptic Pt(II) complex bearing 2-phenylpyridine (ppy) as cyclometalated ligand and an acetylacetonate derivative (dbm) as ancillary ligand. The origins of emission were identified with the help of density functional theory (DFT) and quadratic response (QR) time-dependent (TD)-DFT calculations including spin-orbit coupling (SOC). To unveil the photodeactivation mechanisms, we explored the triplet potential energy surfaces and computed the SOCs and the radiative decay rates (k(r)) from possible emissive states. We find that emission likely originates from a higher-lying (MLCT)-M-3/(LLCT)-L-3 state and not from the Kasha-like (MLCT)-M-3/(LCdbm)-L-3 state. The temperature-dependent nonradiative deactivation mechanisms were also elucidated. The active role of metal-centered ((MC)-M-3) triplet excited states is confirmed for these deactivation pathways.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据