2026-06-30T19:17:26Z https://www.eurjchem.com/index.php/eurjchem/oai

oai:ojs.www.eurjchem.com:article/2796 2026-06-30T06:05:07Z eurjchem:ART driver

A new polymorph of 5-bromo ortho vanillin: Synthesis, characterization, crystal engineering, Hirshfeld surface, calculation of interaction energy, and energy frameworks Roy, Sourav Majumdar, Dhrubajyoti Das, Dhiraj Polymorph Crystal structure Hirshfeld surface Energy frameworks 5-Bromo ortho vanillin Energy interaction energy This article reports on one of the newly synthesized 5-bromo ortho vanillin (C8H7BrO3) (1) polymorphs, whose X-ray structure was determined by single crystal X-ray diffraction. The polymorph attains a monoclinic system, space group P21/c, V = 824.3(9), and Z = 4. In this work, the cell parameters observed are a = 4.080(2) Å, b = 20.733(12) Å, c = 9.844(7) Å, and β = 98.4(2). Polymorph 1 is compared with the reported compound 2. The article discusses the structural characterization of polymorph 1 using HRMS, FTIR, UV-vis, 1H/13C NMR, and 13C DEPT NMR spectroscopy, and explores NCSI (noncovalent supramolecular interactions) within the crystal network. Furthermore, the Hirshfeld surface and 2D fingerprint plot analyze the presence of significant H···Br (20.8%) and H···O (23.8%) contacts in the crystal assembly. In addition, interaction energies and energy frameworks have been calculated. The study revealed that the constructed frameworks fall into electrostatic (Eele, red cylinders) and dispersion (Edis, green cylinders) categories, along with total interaction energies (Etot, blue cylinders). The polymorph is rationalized using physicochemical, crystallographic, Hirshfeld surface, interaction energy and energy frameworks. Atlanta Publishing House LLC 2026-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain text/plain application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/2796 10.5155/eurjchem.17.2.168-175.2796 European Journal of Chemistry; Vol. 17 No. 2 (2026): June 2026; 168-175 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2796/3040 https://www.eurjchem.com/index.php/eurjchem/article/view/2796/3041 https://www.eurjchem.com/index.php/eurjchem/article/view/2796/3042 https://www.eurjchem.com/index.php/eurjchem/article/view/2796/3043 Copyright (c) 2026 Sourav Roy, Dhrubajyoti Majumdar, Dhiraj Das https://creativecommons.org/licenses/by-nc/4.0