A method for identifying a planar molecular crystal layer stacking pattern

CN118942589BActive Publication Date: 2026-10-16XIAN MODERN CHEM RES INST
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Patent Information

Application Number
CN202410990413.2
Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
Filing Date
2024-07-23
Publication Date
2026-10-16
Estimated Expiration
2044-07-23

AI Technical Summary

Technical Problem

然而，现有的晶体层状堆积模式识别方法存在难以进行统计分析、耗时长和可解释性不强的问题

Benefits of technology

[0022] This invention calculates the minimum surface electrostatic potential, dipole moment, and number of heavy atoms of planar molecules, and classifies them according to the number of rings. It can predict whether the packing pattern of planar molecules exhibits layered packing characteristics through simple molecular property calculations. This avoids the time-consuming crystal structure prediction process based on first-principles calculations, and the prediction model, based on the physical meaning of molecules, has strong interpretability, thus accelerating the discovery of novel layered energetic materials.

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Abstract

This invention relates to a method for identifying the layered packing pattern of planar molecular crystals. This is achieved by calculating the minimum values ​​of the number of rings, heavy atoms, dipole moment, and surface electrostatic potential of the planar molecules, as well as the calculated π-π... 2max To establish predictions for π-π 2max The theoretical model, and then through the prediction of π-π 2max The value of this method quantitatively identifies the packing pattern of planar molecular crystals. This invention establishes a bridge from molecular characteristics to crystal packing patterns, developing a theoretical method for identifying layered packing patterns of planar molecular crystals. The method provided by this invention can rapidly distinguish whether the packing pattern of planar molecules is layered or non-layered. This method helps accelerate the discovery of novel layered energetic materials.
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