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

作者：Sarkar Rupa; Sinha Debopam; Maity Amit; Rajak Kajal Krishna^*

来源：Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry , 2017, 56(9): 913-924.

• Coordination chemistry
• Density functional calculations
• Phosphorescence
• Photophysical properties
• (MLCT)-M-3 excited state
• Natural transition orbitals
• Electrochemical studies
• Quinoline nitrogen
• Rhenium

The red colored mononuclear rhenium(I) complex having fac-[Re(CO)(3)](+) moiety of general formula, [Re(CO)(3)(N boolean AND N)C1], has been synthesized in excellent yield by reacting [Re(CO)(5)C1] with 2-(benzothiazol-2-y1) quinoline (1:1) in a boiling mixture of methanol+chloroform (3:1, v/v) under argon atmosphere. Elemental, H-1 and C-13 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 (MLCT)-M-3/(ILCT)-I-3 excited state. The emission-like transition is consistent with the strong (MLCT)-M-3/(ILCT)-I-3 character.

• 出版日期2017-9