Theoretical and experimental investigation of photophysical properties of Zn(DFP SAMQ)2

• The photophysical properties of Zn(DFP SAMQ)2 were investigated.
• The matrix element of spin–orbital coupling operator was computed.
• The rate constants of radiationless electronic transitions were estimated.

Theoretical calculations and experimental measurements were carried out for the investigation of spectroscopic and photophysical properties of Zn(DFP SAMQ)2 complex. The rate constant of intersystem crossing and the radiative rate constant were calculated using ab initio method. The rate constant of the internal conversion was estimated using the received calculated values and the experimental fluorescence quantum yield. It was shown that the main mechanism for the deactivation of the excited electronic energy of the first singlet excited state is the process of internal conversion.

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