From graphyne to cata-condensed (Acenographynes) and peri-condensed PAHs-graphyne derivatives

ABSTRACT

The standard enthalpy of formation ΔH_f° and the free energy of formation ΔG_f° were calculated using group increment approach on graphyne (called benzographyne in this work) and on graphdiyne (benzographdiyne) and higher homologues. The ΔH_f° and ΔG_f° values were compared with those reported in literature and obtained by quantum chemical calculations and found in good agreement. Furthermore, the ΔH_f° and ΔG_f° were calculated also on two new families of graphyne derivatives called respectively acenegraphynes and peri-condensed PAHs-graphyne derivatives obtained by substituting the benzenoid ring in a graphyne sheet with larger PAHs taken from the acene and from the peri-condensed PAHs series. Larger PAHs cores inserted in the graphyne sheet and connected with short acetylene bridges are characterized by the lowest ΔH_f° and ΔG_f° even lower than those of benzographyne and C₆₀ and C₇₀ fullerenes, suggesting that peri-condensed PAHs-graphyne derivatives could be experimentally accessible.

GRAPHICAL ABSTRACT

Examples of acenographyne (left) and peri-condensed PAHs-graphyne (right) chemical structures.

KEYWORDS:

• Graphyne
• benzographyne
• acenographynes
• pericondensed PAHs-graphyne derivatives

Acknowldgments

MVP gratefully acknowledges the funds granted by PN-III-P2-2.1-PED program, under the project code PED123/2017 from the Romanian Executive Unit for Financing Higher Education, Research, Development and Innovation (UEFISCDI).