Studies of the [Cr(CN)5NO]3− and [Cr(NH3)5NO]2+ complex ions via density functional theory

[[abstract]]© 2006 Elsevier-Based on the density functional theory, the properties of the spin ground state of chromium-nitrosyl complex ions [Cr(CN)5NO]3− and [Cr(NH3)5NO]2+ are studied via B3LYP hybrid method. Their vibrational frequencies, atomic net charges, and spin densities are analyzed. The related complexes (n = 3, 4, and 5) and (m = 1, 2, and 3) are employed as reference compounds to determine the characteristics of the central chromium. Furthermore, the excitation energies are evaluated using the CIS method. Our calculated N–O stretching frequencies and excitation energies are in good agreement with the IR and UV–vis data. Results indicate that the effective Cr oxidation states for both ions are close to Cr(II) when compared with experimental data.[[department]]電機工程學