Phosphorescence parameters for platinum (II) organometallic chromophores : A study at the non-collinear four-component Kohn-Sham level of theory

• A theoretical characterization of the phosphorescence decay traces of a prototypical platinum (II) organic chromophore has been conducted. The phosphorescence wavelength and radiative lifetime are predicted to equal 544 nm and 160 μs, respectively. The third triplet state is assigned as participator in the intersystem crossing and is predicted to have a phosphorescence decay rate 12 times larger than that of the lowest triplet state. This result offers an explanation for the experimentally observed double exponential decay. The self-consistent field (SCF) optimization of the electron density was accomplished only after introducing algorithmic improvements, now incorporated in the Dirac program.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Decay rate

Exponential decays

Intersystem crossing

Kohn-sham levels

Organic chromophores

Radiative lifetime

Self-consistent field

Triplet state

Light emission

Organometallics

Phosphorescence

Platinum

Chromophores

TECHNOLOGY

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