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
Prediction of Molecular Packing Characteristics of Two-Component Crystals
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DOI: 10.1039/d4ce00303a
Abstract: In this paper, we propose an approach based on parameter β, which equals the free volume in a unit cell normalized to the van der Waals volume of the molecules.... read more here.
Keywords: prediction molecular; packing characteristics; molecular packing; component crystals ... See more keywords