TDDFT studies on electronic structures, chiroptical properties and solvent effect on the CD spectra of
Yuan-Mei Sang1, Li-Kai Yan, Jian-Ping Wang
1Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Ren Min Street No. 5268, Changchun, Jilin 130024, PR China.
Abstract:
The ultraviolet-visible and electronic circular dichroism (UV-vis/ECD) spectra of diphosphonate-functionalized asymmetric cantilever-type chiral polyoxomolybdate (POM) enantiomer R-{Mo2O5[(Mo2O6)NH3CH2CH2CH2C(O)(PO3)2]2}(6-) (R) were systematically investigated using time-dependent density functional theory (TDDFT) method. From the view of molecular structure and relative energy, we inferred that there is likely a structural conversion from enantiomers R to S-{Mo2O5[(Mo2O6)NH3CH2CH2CH2C(O)(PO3)2]2}(6-) (S) via the intermediate configuration (IN). The ECD spectra of the enantiomer R were produced over the range of 3.0-6.3eV. The UV-vis and ECD spectra of enantiomer R in the gas phase and different solvents were calculated. The results reveal that the UV-vis and ECD spectra of the chiral POM in gas phase, polar solvent, or non-polar solvent are different. The calculated electron density difference maps (EDDMs) display that the POM cluster is a chiroptical chromophore in studied compound.
