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<p>This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C<sub>11</sub>H<sub>14</sub>N<sub>2</sub>Ag]<sup>+</sup> with a range of gaseous entities: H<sub>2</sub>, N<sub>2</sub>, O<sub>2</sub>, NO, CO, C<sub>2</sub>H<sub>4</sub>, and C<sub>2</sub>H<sub>2</sub>. A key aspect of the investigation focuses on evaluating the affinities of these gas molecules surrounding the Ag center within the complex. The analysis indicates that the interactions between the small gas molecules and the [C<sub>11</sub>H<sub>14</sub>N<sub>2</sub>Ag]<sup>+</sup> structure are primarily characterized by a favorable release of energy upon binding, with the notable exception of O<sub>2</sub>. The thermochemical analysis establishes a hierarchy of binding strengths, ranked as follows: C<sub>2</sub>H<sub>4</sub> &gt; C<sub>2</sub>H<sub>2</sub> &gt; CO &gt; NO &gt; N<sub>2</sub> &gt; H<sub>2</sub>. In addition, quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI), and reduced gradient density (RGD) analyses provided a detailed understanding of the intricate nature of these interactions.</p>

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Computational evaluation of an Ag (I)-N-heterocyclic carbene complex as a novel gas scavanger

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月1日

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  • Shiva Mousavi,
  • Morteza Rouhani,
  • Shahin Ahmadi

摘要

This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C11H14N2Ag]+ with a range of gaseous entities: H2, N2, O2, NO, CO, C2H4, and C2H2. A key aspect of the investigation focuses on evaluating the affinities of these gas molecules surrounding the Ag center within the complex. The analysis indicates that the interactions between the small gas molecules and the [C11H14N2Ag]+ structure are primarily characterized by a favorable release of energy upon binding, with the notable exception of O2. The thermochemical analysis establishes a hierarchy of binding strengths, ranked as follows: C2H4 > C2H2 > CO > NO > N2 > H2. In addition, quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI), and reduced gradient density (RGD) analyses provided a detailed understanding of the intricate nature of these interactions.