Impact of neutral and acidic species on cycloalkenes nucleation

  • Xia Sheng
  • Xue Song
  • Cleopatra Ashley Ngwenya
  • Yuyu Wang
  • Xiong Gao
  • Hailiang ZhaoEmail author
Review Article


Non-covalent hydrogen bond interactions between the π 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 π 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.


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



We thank Prof. Peifeng Su from Xiamen University for providing the generalized Kohn−Sham energy decomposition analysis (GKS-EDA) software package.

Funding information

This study is financially supported by the National Natural Science Foundation of China (21607037), the Fundamental Research Funds for the Henan Provincial Colleges, and Universities in Henan University of Technology (2017QNJH27, 2016QNJH05).

Compliance with ethical standards

Conflicts of interest

The authors declare that they have no conflict of interest.


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Authors and Affiliations

  1. 1.College of Chemistry, Chemical and Environmental EngineeringHenan University of TechnologyZhengzhouChina
  2. 2.College of Mathematical ScienceTianjin Normal UniversityTianjinChina
  3. 3.Environment Research Institute, Shandong UniversityJinanChina

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