Rhenium(I) complex with 2-(benzothiazol-2-yl) quinoline: Synthesis, characterization, spectral properties and DFT/TDDFT investigations

 

SARKAR, RUPA ; SINHA, DEBOPAM ; MAITY, AMIT ; Rajak, Kajal Krishna

Abstract

The red colored mononuclear rhenium(I) complex having fac-[Re(CO)3]+ moiety of general formula, [Re(CO)3(NÇN)Cl], has been synthesized in excellent yield by reacting [Re(CO)5Cl] with 2-(benzothiazol-2-yl) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, v/v) under argon atmosphere. Elemental, 1H and 13C NMR analysis show the formation of the desired complex. The complex is also characterized by different spectroscopic techniques. The ground and excited-state geometries, NMR, absorption, and phosphorescence properties of the Re(I) complex are examined by DFT and TDDFT methods. The natural transition orbital and spin density difference map analysis reveals the nature of excitations. The lowest lying triplet excited state is associated with the 3MLCT/3ILCT excited state. The emission-like transition is consistent with the strong 3MLCT/ 3ILCT character.


Keyword(s)

Coordination chemistry, Density functional calculations, Phosphorescence, Photophysical properties, 3MLCT excited state, Natural transition orbitals, Electrochemical studies, Quinoline nitrogen, Rhenium

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