Towards a taxonomy of topology for polynuclear aromatic hydrocarbons: linking electronic and molecular structureElectronic supplementary information (ESI) available: Tabulated list of the molecules studied, structural and topological descriptors, computed excitation energy of the HOMO-LUMO transition, and homo-molecular binding energies. See DOI: 10.1039/c7cp06048c

• Main Authors: Adkins, Erin M, Miller, J. Houston
• Format: Journal Article
• Language: English
• Published: 25.10.2017

Trends linking the topological characteristics of polynuclear aromatic hydrocarbons (PAH) to their electronic properties are reported. TD-DFT electronic spectra computations, using the 6-31G* basis set and B3LYP exchange correlation functional, were calculated for a series of PAH, allowing for the H...