DOI: 10.1039/d6cp02826h ISSN: 1463-9076
Noncovalent stacking interactions in BN-acene/acene heterodimers and heterotrimers
Frederico R. Franzoni, Guilherme A. Salles, Leticia C. S. Faria, Luiz F. A. Ferrão, Adelia J. A. Aquino, Hans Lischka, Francisco B. C. MachadoDFT benchmarking reveals the importance of noncovalent interactions in hybrid acenes and BN-acenes systems. Stacking energies are tuned by ring number and composition, with BN–BZ–BN and BN–BN–BN showing distinct size-dependent stability.