화학공학소재연구정보센터
Chemical Physics Letters, Vol.713, 160-165, 2018
Exploring the origin and magnitude of tetrasulfur tetranitrogen interaction with pi-ring systems using first principle calculations
The tetrasulfur tetranitrogen (S4N4) compound has attracted attention for its unusual "extreme cradle" structure. We report here the nature and magnitude of noncovalent interactions of S4N4 with model pi-ring systems. The sigma-hole of sulfur atom interacts with the pi electron density of benzene and naphthalene rings. The interaction energy of S4N4 with three naphthalene rings is similar to 20.0 kcal/mol. The fluorinated benzene rings showed weaker interaction with S4N4 compared to unsubstituted benzene rings. The energy decomposition analysis (EDA) reveals the larger contribution of dispersion energy in such complexes.