Geometrical isomers of lumogallion and interaction of its trans isomer with gallium cations – A DFT treatment

In the present study, first cis and trans-lumogallion, then the interaction of its trans isomer with gallium +1 and +3 cations (one by one) in vacuum conditions have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). The collected data revealed that all the structures considered have exothermic heat of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra.