A theoretical study on a chiral coordination of silver(i)‎ with saccharinate and pyridine [ Ag (sac)‎ (py)‎ ]

Abstract EN

The molecular geometry, the normal mode frequencies, and corresponding vibrational assignments of chiral coordination monomer silver (I) with saccharin ate and pyridine [Ag (sac) (py)] in the ground state were performed by HF and B3LYP levels of theory using the LanL2DZ basis set.

The optimized bond lengths and bond angles are in good agreement with the x-ray data.

The vibrational spectrum of the title compound, which is calculated by HF and DFT methods, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments.

The title compound [Ag (sac)(py)] has been studied theoretically in the 4000–200 cm-1 region and the assignment of all the observed bands was made.

The analysis of the infrared spectra indicates that there are some structure–spectra correlations.

Also, the molecular frontier orbital energies of the title compound have been calculated using HF and B3LYP / LanL2DZ levels.