Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets

• Published in: Physica scripta Vol. 99; no. 1; pp. 15208 - 15226
• Main Authors: Junias, J Singh, Clement, Joseph
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.01.2024
• Subjects: conductance; Degree and degree sum based descriptors; edge partition method; HOMO-LUMO gap

Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional capabilities. The 2D porphyrin derivative sheets attracted interest due to their versatility and capacity to interact with other chemicals due to the...