DFT Study on Mononuclear Hg(II) Complex of ۱-(۲-Ethoxyphenyl)-۳-(۲-Cyanophenyl)triazene Ligand

Molecular structures and electronic properties of the linear ligand ۱-(۲-ethoxyphenyl)-۳-(۲-cyanophenyl)triazene (HL۲) and its [Hg(L۲)۲] complex were studied by DFT at B۳LYP level of theory in the freegaseous state. TDDFT predicts strong UV-Vis bands at ۳۷۲ nm and ۳۹۰nm for (HL۲) and its [Hg(L۲)۲],respectively.

کلیدواژه ها:

linear triazene ligand ، mononuclear Hg(II) complex ، electronic structure ، electronic transitions ، DFT