The interpretation of the ultrafast luminescence decay in [Re(Br(CO)3(N^N)] complexes as a new group of chromophoric imidazo[4,5-f]-1,10-phenanthroline ligands, including 1,2-dimethoxy benzene, tert-butyl benzene (L4) and 1,2,3-trimethoxy benzene, tert-butyl benzene (L6), was studied. Fac-[Re(Br(CO)3L4 and L6] with different aryl groups were calculated in singlet and triplet excited states. The calculations were performed in the gas phase and in the presence of chloroform as a solvent. The absorption and luminescence wavelengths, transition energy, and oscillator strength for singlet and triplet states were calculated for entitled complexes with L4 and L6 ligands. The UV-Vis spectrum and the singlet and triplet energy diagrams show a good agreement between our computational results and the experimental results, particularly in the case of a triplet state in chloroform. Spin-orbit coupling calculations show sufficient intensity and short wavelength in the UV-Vis absorption after SOC corrected absorption. The results of NBO calculations in the solvent show that rhenium acts as an acceptor by means of E(2), the second-order interaction energies between donor and acceptor orbitals, at the B3LYP/lanl2mb level of theory.
Yazdanpanahfard,Z. , Oftadeh,M. and Fahkraee,S. (2020). Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method. Physical Chemistry Research, 8(4), 609-627. doi: 10.22036/pcr.2020.210913.1705
MLA
Yazdanpanahfard,Z. , , Oftadeh,M. , and Fahkraee,S. . "Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method", Physical Chemistry Research, 8, 4, 2020, 609-627. doi: 10.22036/pcr.2020.210913.1705
HARVARD
Yazdanpanahfard Z., Oftadeh M., Fahkraee S. (2020). 'Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method', Physical Chemistry Research, 8(4), pp. 609-627. doi: 10.22036/pcr.2020.210913.1705
CHICAGO
Z. Yazdanpanahfard, M. Oftadeh and S. Fahkraee, "Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method," Physical Chemistry Research, 8 4 (2020): 609-627, doi: 10.22036/pcr.2020.210913.1705
VANCOUVER
Yazdanpanahfard Z., Oftadeh M., Fahkraee S. Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method. PCR, 2020; 8(4): 609-627. doi: 10.22036/pcr.2020.210913.1705
![Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method](data/pcr/coversheet/461629610400.jpg)
