Protein Information

ID 825
Name PF6
Synonyms PF6; Projection protein PF6; RP4 776P7.2; SPAG17; sperm associated antigen 17; Projection protein PF6s; sperm associated antigen 17s

Compound Information

ID 1393
Name chloroform
CAS trichloromethane

Reference

PubMed Abstract RScore(About this table)
18799350 Gao Y, Sun S, Han K: Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re (4,4'-(COOEt) 2-2,2'-bpy)(CO) 3py] PF6. Spectrochim Acta A Mol Biomol Spectrosc. 2009 Jan;71(5):2016-22. Epub 2008 Aug 5.
The ground state and lowest triplet-state structures of [Re (4,4'-(COOEt)(2)-2,2'-bpy)(CO)(3) py] PF (6) photosensitizer (bpy=bipyridine, py=pyridine) have been studied with density functional theory (DFT). Time-dependent density functional theory (TD-DFT) was carried out to predict the photophysical properties of the photosensitizer. The effects of the solvents were evaluated using the conductor-like polarizable continuum (CPCM) method in dichloromethane, chloroform, acetonitrile, acetone, ethanol and dimethylsulfoxide. The electronic transition energies computed with BLYP, MPWPW91, B3LYP and MPW1PW91 functionals are compared with the experimental spectra. Based on the calculated excited energies, the experimental absorption maximum is assigned as metal-to-ligand charge transfer (MLCT) and ligand-to-ligand charge transfer (LLCT) mixed transition, and the luminescence originates from the lowest triplet state that is ascribed as the mixed transition of MLCT/LLCT.
1(0,0,0,1)