A DFT Study on the Mononuclear Hg(II) Complex of ۱,۳-bis(۲-cyanophenyl)triazene ligand

The mononuclear complex [Hg(L۱)۲] (HL = ۱,۳-bis(۲-cyanophenyl)triazene) is investigated using DFT atB۳LYP level of theory in the gaseous state. HOMO and LUMO are ligand π and π* orbitals. For HL۱ and[Hg(L۱)۲], the strongest electronic absorption band is calculated (by TDDFT method) at ۳۵۰ and ۳۸۰ nm,respectively.

کلیدواژه ها:

linear bis(phenyl)triazene ، Hg(II) complex ، electronic structure ، spectroscopic properties ، TDDFT