Study of carbon suboxide-containing clusters: A potential sink for cumulene

作者：Sheng, Xia; Song, Xue; Ngwenya, Cleopatra Ashley; Li, Jun'ao; Zhao, Hailiang^*

来源：Computational and Theoretical Chemistry, 2018, 1142: 78-82.

DOI：10.1016/j.comptc.2018.09.005

• Hydrogen bond
• New particle formation
• AIM
• DFT
• Gibbs free energy of formation

Carbon suboxide (C3O2) has a sizable fraction in the atmosphere. The environmental fate of C3O2 was studied by density functional theory. Methanol (MeOH), dimethylamine (DMA), and methane sulfonic acid (MSA) are typical atmospheric nucleation precursors. This study investigated how the acidic, neutral and basic precursors impact atmospheric new particle formation. The formation of 1:1 and 1:2 complexes were studied. The binding energies and geometric parameters clearly show that MSA is the strongest hydrogen bond donor than MeOH and DMA. This is consistent with the comparable red shifts and QTAIM analysis of the MSA-containing complexes. The neutral precursor (MeOH) and the basic one (DMA) were found to weakly interact with C3O2. Thus, the acidic species would promote the nucleation with the neutral C3O2.

• 出版日期2018-10-15
• 单位山东大学; 河南工业大学