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Relativistic study on emission mechanism in palladium and platinum complexes. | LitMetric

Relativistic study on emission mechanism in palladium and platinum complexes.

J Phys Chem A

Department of Chemistry, Graduate School of Science, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531, Japan.

Published: December 2006

AI Article Synopsis

  • - The study examines how spin-orbit coupling (SOC) influences the behavior of excited states in two compounds: bis[-2-(2-thienyl)-pyridine] platinum (Pt(thpy)2) and palladium (Pd(thpy)2).
  • - It utilizes a method called discrete variable representation (DVR) to estimate transition probabilities, finding that SOC leads to fast nonradiative transitions in Pt(thpy)2, enabling it to exhibit phosphorescence.
  • - In contrast, Pd(thpy)2 experiences weak SOC, resulting in no expected phosphorescence at room temperature, consistent with prior experimental findings.

Article Abstract

The present study investigates the spin-orbit coupling (SOC) effects in the radiative processes from the electronically excited states of bis[-2-(2-thienyl)-pyridine] platinum (Pt(thpy)2) and palladium (Pd(thpy)2). The transition probabilities among the low-lying spin-mixed states in these complexes are estimated using the discrete variable representation (DVR) method based on the assumption that the system obeys Fermi's golden rule. It is revealed that the low-lying excited singlets and triplets are strongly mixed with each other by SOC in Pt(thpy)2 and, as a result, a fast nonradiative transition occurs to the low-lying excited spin-mixed states. This is followed by the radiative transition from these low-lying spin-mixed states to the lowest spin-mixed state (the ground state); that is to say, a phosphorescence should be observed from these low-lying excited spin-mixed states in Pt(thpy)2. On the contrary, weak SOCs are obtained in Pd(thpy)2 and no phosphorescence at room temperature is expected to be observed in Pd(thpy)2. These results are in good agreement with the experimental reports.

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Source
http://dx.doi.org/10.1021/jp0632992DOI Listing

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