Geometries used to study the UV-visible properties of substituted bisTzIn

These are the cartesian geometries of the molecules used in a collaborative work between ICMUB (Dijon, Université Bourgogne Europe) and ISCR (Rennes, Université de Rennes and CNRS).
DFT was used to guide the synthesis of a new family of N-rich polyaromatic derivatives, namely cis- and trans-tetrazo[1,2-b]indazoles. . The effect of these substituents on the spectroscopic (absorption/emission) and redox (cyclic voltammetry) properties, though sometimes counterintuitive, was fully predicted by our DFT calculations and rationalized using molecular orbital interactions. Depending on the isomer (cis/trans), the nature of the substituents and their position, we can achieve either strong luminescence in the visible range or NIR absorption until 1050 nm, while keeping an excellent electron affinity