Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study
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DOI: 10.1039/d0ra04799f
Abstract: This paper bridges the gap between high-level ab initio computations of gas-phase models of 1 : 1 arene–arene complexes and calculations of the two-component (binary) organic crystals using atom–atom potentials. The studied crystals consist of electron-rich and… read more here.
Keywords: inter stacking; stacking interactions; aromatic compounds; interplay stacking ... See more keywords