arXiv subjects

Shaodong Zhang

Publications and source records attributed to Shaodong Zhang.

2 recordsLinked to original sources

arXiv2023

π-π Interaction-facilitated formation of interwoven trimeric cage-catenanes with topological chirality

Catenanes as interlocked molecules with a nonplanar graph have gained increasing attention for their unique features such as topological chirality. To date, the majority of research in this field has been focusing on catenanes comprising monocyclic rings. Due to the lack of rational synthetic strategy, catenanes of cage-like monomers are hardly accessible. Here we report on the construction of an interwoven trimeric catenane that is composed of achiral organic cages, which exhibits topological chirality. Our rational design begins with a pure mathematical analysis, revealing that the formation probability of the interwoven trimeric catenane surpasses that of its chain-like analogue by 20%; while driven by efficient template effect provided by strong π-π stacking of aromatic panels, the interwoven structure emerges as the dominant species, almost ruling out the formation of the chain-like isomer. Its topological chirality is unambiguously unravelled by chiral-HPLC, CD spectroscopy and X-ray diffraction. Our probability analysis-aided rational design strategy would pave a new venue for the efficient synthesis of topologically sophisticated structures in one pot.

physics.chem-ph↗

arXiv2023

Spheroid Model for Molecular Packing in Crystalline Phase

Dense packing of particles has provided important models to study the structure of matter in various systems such as liquid, glassy and crystalline phase, etc. The simplest sphere packing models are able to represent and capture salient properties of the building blocks for covalent, metallic and ionic crystals; it however becomes insufficient to reflect the broken symmetry of the commonly anisotropic molecules in complex molecular crystals. Here we develop spheroid models with the minimal degree of anisotropy, which serve as a simple geometrical representation for a rich spectrum of molecules--including both isotropic and anisotropic, convex and concave ones--in crystalline phases. Our models are determined via an inverse packing approach: given a molecular crystal, an optimal spheroid model is constructed using a contact diagram, which depicts packing relationship between neighboring molecules within the crystal. The spheroid models are capable of accurately capturing the broken symmetry and characterizing the equivalent volume of molecules in the crystalline phases. Our model also allows to retrieve such molecular information from poor-quality crystal X-ray diffraction data that otherwise would be simply discarded.

cond-mat.soft↗