Topology-dependent conjugation effects in graphdiyne molecular fragments

Graphdiynes (GDYs) as two-dimensional carbon structures based on sp2 hybridized aromatic rings connected by sp-hybridized acetylenic linear links are gathering an increasing popularity, both for their peculiar properties and the promising applications. In these materials, structural features affect degree of pi-electron conjugation resulting in different electronic, optical vibrational properties. particular, how topology, connectivity between sp domains system size related with final is fundamental to understand structure-property relationships tailor proper structure design. By using a computational approach density functional theory calculations, we here investigate relations class 1D 2D GDY molecular fragments building block models extended structures. analysing can modulate systems, HOMO-LUMO gap found depend topology connections units. A topological indicator computed, showing trend frequency main mode occurring Raman spectra. Our findings contribute guide design new GDY-based sp-sp2 aiming at tuning precise control structure.