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Abstract <p>Pelargonidin is a naturally occurring anthocyanidin whose physicochemical behavior is closely governed by its molecular structure and electronic characteristics. In this work, the structural and energetic features of pelargonidin were examined using density functional theory (DFT) to clarify structure–property relationships at the molecular scale. Geometry optimization was performed at the M06-2X/6-31+G(<i>d</i>,<i>p</i>) level, followed by an analysis of frontier molecular orbitals, global reactivity descriptors, and molecular electrostatic potential (MEP) surfaces. The calculations reveal pronounced charge separation and extended π‑electron delocalization over the aromatic framework, shedding light on the intrinsic stability of the molecule and the localization of its reactive regions. The energetic descriptors indicate a moderate HOMO‒LUMO gap, reflecting a balance between electronic stability and adaptive reactivity. To place the electronic structure analysis in a broader structural context, molecular docking calculations were applied as a supportive tool to examine how the DFT-derived electronic features influence interaction tendencies within selected biomolecular environments. The resulting interaction patterns are consistent with the MEP distribution and frontier orbital characteristics, underscoring the role of molecular energetics and charge organization in governing interaction behavior. Overall, this study demonstrates the utility of DFT-based approaches for elucidating structure–property relationships and reactivity descriptors of bioactive natural compounds. By linking electronic structure, energetics, and interaction tendencies within a unified framework, this work provides a physically grounded perspective on pelargonidin and transferable insight for the analysis of related polyphenolic systems.</p>

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Electronic Structure–Energetics Correlations Governing the Reactivity of Pelargonidin: A Density Functional Theory Study

  • 期刊论文

  • 发表日期：

    2026年6月25日

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  • Aslı Öztürk Kiraz

摘要

Abstract

Pelargonidin is a naturally occurring anthocyanidin whose physicochemical behavior is closely governed by its molecular structure and electronic characteristics. In this work, the structural and energetic features of pelargonidin were examined using density functional theory (DFT) to clarify structure–property relationships at the molecular scale. Geometry optimization was performed at the M06-2X/6-31+G(d,p) level, followed by an analysis of frontier molecular orbitals, global reactivity descriptors, and molecular electrostatic potential (MEP) surfaces. The calculations reveal pronounced charge separation and extended π‑electron delocalization over the aromatic framework, shedding light on the intrinsic stability of the molecule and the localization of its reactive regions. The energetic descriptors indicate a moderate HOMO‒LUMO gap, reflecting a balance between electronic stability and adaptive reactivity. To place the electronic structure analysis in a broader structural context, molecular docking calculations were applied as a supportive tool to examine how the DFT-derived electronic features influence interaction tendencies within selected biomolecular environments. The resulting interaction patterns are consistent with the MEP distribution and frontier orbital characteristics, underscoring the role of molecular energetics and charge organization in governing interaction behavior. Overall, this study demonstrates the utility of DFT-based approaches for elucidating structure–property relationships and reactivity descriptors of bioactive natural compounds. By linking electronic structure, energetics, and interaction tendencies within a unified framework, this work provides a physically grounded perspective on pelargonidin and transferable insight for the analysis of related polyphenolic systems.