Theoretical study on the photophysical properties of chiral mononuclear and dinuclear zinc complexes

Yanling Si, Guochun Yang
2013 RSC Advances  
Contents 1. The calculated IR spectra of complexes 1 and 2 at B3LYP/6-31G(d,p) level along with the experimental data S2 2. Computed absorption energy (nm) using different functionals at 6-31+G(d) basis set level for mononuclear zinc complex 1 S3 3. Computed HOMO and LUMO energy level and corresponding energy gaps (Eg=LUMO-HOMO) in eV using different functionals at 6-31+G(d) basis set level for mononuclear zinc complex 1 S3 4. The calculated excitation energies, oscillator strengths and
more » ... rengths and rotational strengths for complex 1 in the gas phase at the B3LYP/ 6-31+G(d) level S3 5. Molecular orbitals involved into the main CD transition S5 6. The molecular structure of compound 4 S6 7. Comparison CD spectra between complex 1 and compound 4 S7 8. Cartesian coordinates of 1 at the B3LYP/6-31G(d,p) level of theory S7 Electronic Supplementary Material (ESI) for RSC Advances This journal is
doi:10.1039/c2ra23116f fatcat:bq45lgf5fjdftf3givrt7bcbta