A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory

► The systems SnPcBN3, SnPcBN4 and SnPcBN5 have lower LUMO energy compared to SnPc. ► These would enhance antioxidant behavior of phthalocyanine complexes. ► Introduction of BH and NH induces decreased injection barrier for electron. ► The SnPcBN3, SnPcBN4, SnPcBN5 would be better electron transfer materials. ► The SnPcBN1, SnPcBN2 would behave as better hole transport materials.