Work

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

Year: 2025

Type: article

Abstract: 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.

Source: Scientific Reports

DOI: 10.1038/s41598-025-27027-4

Authors: Shiva Mousavi, Morteza Rouhani, Shahin Ahmadi

Institution: Islamic Azad University, Tehran

Language: English

Topic: N-Heterocyclic Carbenes in Organic and Inorganic Chemistry

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,690

Funder: Islamic Azad University