2026-10-12T13:25:18Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33950746 2026-09-21T07:13:35Z category_1 category_4 category_915 category_21 category_24 category_873 category_734 category_135 portal_63 item_type_3 month_year_09_2026

1:1 Mirror-Symmetric Conformational Pairs and Symmetry Breaking in Achiral Molecules Shifan Xu (23843538) Na Wang (193263) Yaxin Liu (4163428) Ting Wang (16292) Xin Huang (11077) Hongxun Hao (1479568) Biophysics Biochemistry Physical Sciences not elsewhere classified Biotechnology Evolutionary Biology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Computational Biology understanding structural evolution symmetric conformational pairs preferentially stabilized relative one conformational state offering new insights functional performance across crystal structure prediction core scientific issue conventional structural analysis cambridge structural database balanced intermolecular interactions lattice symmetry selection achiral molecules symmetry observed paired conformations work identifies mirror single mirror conformer symmetry breaking remains symmetry breaking rarely observed mirror counterpart degenerate mirror two scales selective crystallization property origins packing characteristic level basis explicitly considered csp ). crystalline systems Symmetry is a fundamental principle permeating molecular and crystalline systems, and symmetry breaking remains a core scientific issue for understanding structural evolution, property origins, and functional performance across these two scales. Here, we demonstrate that energy-degenerate mirror-symmetric conformational pairs could provide a molecular-level basis for the observed paired conformations in solid-state flexible achiral molecules, a feature not explicitly considered in conventional structural analysis. Combining density functional theory (DFT) and Cambridge Structural Database (CSD) screening across diverse systems, it is demonstrated that energy-degenerate mirror conformer pairs typically cocrystallize in a 1:1 ratio. This packing characteristic is attributed to nearly equivalent molecular conformational energies and balanced intermolecular interactions. Selective crystallization of a single mirror conformer is rarely observed, and such behavior is enabled by specific molecular–lattice symmetry matching, through which one conformational state is preferentially stabilized relative to its mirror counterpart. This work identifies mirror-symmetric conformational pairs as a critical dual building block, offering new insights into lattice symmetry selection and implications for crystal structure prediction (CSP). 2026-09-21T00:00:00Z Dataset Dataset 10.1021/acs.jpclett.6c01713.s003 https://figshare.com/articles/dataset/1_1_Mirror-Symmetric_Conformational_Pairs_and_Symmetry_Breaking_in_Achiral_Molecules/33950746 CC BY-NC 4.0