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All interactions are verified and energetically classified by density functional theory and their contribution at each contact point is analyzed using quantum theory of atoms in molecules model. Weak interactions, such as C\uf8ffH\u00b7\u00b7\u00b7X, C\uf8ffH\u00b7\u00b7\u00b7C e C\u00b7\u00b7\u00b7X, perform a key role in stabilizing the crystal packing due to the larger contact area of these fragments and their higher occurrence, compared to strong interactions such as O\uf8ffH\u00b7\u00b7\u00b7O. The crystallization mechanisms are proposed based on the model developed by the research group. The mechanism starts with the strongest interaction (\u03c0\u00b7\u00b7\u00b7\u03c0) present in the first coordination sphere, which forms the first 1D supramolecular chain. From this chain, hypotheses of approximation between these chains are analyzed to determine the most stable arrangement for the formation of the supramolecular layer 2D. The process continues until the formation of a supramolecular structure (3D) with growth in its three directions through interactions X\u00b7\u00b7\u00b7X via \u03c3\u2010hole. The compounds in the\n                    <jats:italic>ortho<\/jats:italic>\n                    and\n                    <jats:italic>para<\/jats:italic>\n                    positions demonstrated isostructuralism in the equivalent positions, even with the variation of the halogen (chlorine and bromine).\n                  <\/jats:p>","DOI":"10.1002\/cplu.202500144","type":"journal-article","created":{"date-parts":[[2025,6,1]],"date-time":"2025-06-01T22:25:36Z","timestamp":1748816736000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Proposal of Molecular\u2010Level Crystallization Mechanism for Halogenated Benzyl Alcohols: A Study of Isostructural Crystals"],"prefix":"10.1002","volume":"90","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3420-6966","authenticated-orcid":false,"given":"Patrick","family":"Teixeira Campos","sequence":"first","affiliation":[{"name":"Laborat\u00f3rio de Qu\u00edmica Org\u00e2nica 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