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Abstract <p>This study investigates the electronic structure and reactivity of Na<sub>2</sub>SeO<sub>4</sub>·H<sub>2</sub>SeO<sub>3</sub> using density functional theory (DFT) calculations. The frontier molecular orbitals (HOMO and LUMO), molecular electrostatic potential (MEP), natural charges, and hyperconjugative interactions were analyzed. The HOMO-LUMO gap of 5.42 eV indicates moderate stability and chemical reactivity. Key findings include strong electron-donating interactions from oxygen atoms (O<sup>8</sup>, O<sup>9</sup>, O<sup>10</sup>, O<sup>11</sup>) and electron-accepting behavior from selenium atoms (Se<sup>12</sup>, Se<sup>13</sup>). Hyperconjugative interactions, such as LP(2) O<sup>11</sup>→σ*Se<sup>13</sup>–O<sup>10</sup> (102.63 kJ/mol), stabilize the system. Global reactivity descriptors reveal high polarizability (η = 2.71 eV) and electrophilic potential (ω = 3.58 eV), suggesting the compound’s potential for applications in catalysis and electronic materials.</p>

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DFT Investigation of Electronic Structure, Reactivity, and Molecular Interactions in a Selenate–Selenite System

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • R. Yankova,
  • Ts. Yotova,
  • M. Avramov

摘要

Abstract

This study investigates the electronic structure and reactivity of Na2SeO4·H2SeO3 using density functional theory (DFT) calculations. The frontier molecular orbitals (HOMO and LUMO), molecular electrostatic potential (MEP), natural charges, and hyperconjugative interactions were analyzed. The HOMO-LUMO gap of 5.42 eV indicates moderate stability and chemical reactivity. Key findings include strong electron-donating interactions from oxygen atoms (O8, O9, O10, O11) and electron-accepting behavior from selenium atoms (Se12, Se13). Hyperconjugative interactions, such as LP(2) O11→σ*Se13–O10 (102.63 kJ/mol), stabilize the system. Global reactivity descriptors reveal high polarizability (η = 2.71 eV) and electrophilic potential (ω = 3.58 eV), suggesting the compound’s potential for applications in catalysis and electronic materials.