Investigation of Theoretical Properties of Axially Disubstituted Silicon (iv) Phthalocyanine Compound by Computational Chemistry

The electronic properties of phthalocyanine compound were investigated by computational chemistry. These quantum chemical studies are expected to contribute to the development of new solar cells. The energy and photophysical characteristics of the Si-Pc derivative were investigated through quantum chemical studies using density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. In addition, the following global descriptor types were estimated: hardness (η), electron affinity (EA), bandgap energies (Egap), ionisation potential (IP), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and electrophilicity index (Ω). The theoretical results in this regard agree well with DFT approaches.