标题：Impact of neutral and acidic species on cycloalkenes nucleation
作者：Sheng, Xia; Song, Xue; Ngwenya, Cleopatra Ashley; Wang, Yuyu; Gao, Xiong; Zhao, Hailiang
作者机构：[Sheng, Xia; Song, Xue; Ngwenya, Cleopatra Ashley; Gao, Xiong; Zhao, Hailiang] Henan Univ Technol, Coll Chem Chem & Environm Engn, Lianhua St 100, Zhe 更多
通讯作者：Zhao, HL;Zhao, HL
通讯作者地址：[Zhao, HL]Henan Univ Technol, Coll Chem Chem & Environm Engn, Lianhua St 100, Zhengzhou 450001, Henan, Peoples R China;[Zhao, HL]Shandong Univ, Enviro 更多
关键词：Hydrogen bond; New particle formation; AIM; DFT; Gibbs free-energy of; formation
摘要：Non-covalent hydrogen bond interactions between the pi cloud of cycloalkenes and three atmospheric common nucleation precursors (H2S, H2O, and MeOH) have been investigated using DFT and CCSD(T). The structures and the energies of the 1:1 and 1:2 adducts were computed with the B3LYP-D3 method. The analysis of the investigated electronic properties and geometric parameters shows that cyclohexene is a stronger hydrogen bond acceptor than cyclopentene, then followed by 1,4-cyclohexadiene and 1,3-cyclohexadiene. Comparable red shifts of the OH-/SH-stretching vibrational frequencies were noticed for the studied clusters. Increasing the ring size enhances the hydrogen bond interaction, and increasing the pi delocalization decreases the hydrogen bond interactions. This is further confirmed by Bader's quantum theory of atoms in molecules. The nonadditivity effects were observed in the trimolecular complexes. All the complexes were analyzed by energy decomposition analysis to divide the interaction energy into individual components. Furthermore, the dipole moments and atmospheric implications were also investigated.