Atmospherically relevant halogen- and hydrogen- bond complex [CCl4[sbnd](H2Y)n] with Y = O and S, n[formula omitted]4: A computational study on Rayleigh scattering properties

Abstract

In troposphere, CCl4 may interact with volatile compounds that may finally contribute to the aerosol formation or atmospheric nucleation. Herein, first solvation shell of CCl4 with (H2O)n and (H2S)n is investigated. The CCl⋯O and CCl⋯S types of halogen bond and OH⋯Cl and SH⋯Cl types of hydrogen bond have been considered. Molecular structure of the complexes have been optimised at the MP2/aug-cc-pVTZ level and the stabilisation energies are calculated at the CCSD(T)/aug-cc-pVTZ level. Halogen bond complexes of [CCl4(H2O)n] are more stable compared to the hydrogen bond complexes. Stability of halogen and hydrogen bond complexes of [CCl4(H2S)n] are comparable. The Rayleigh scattering intensity of these complexes have been investigated for the first time. Rayleigh scattering intensity increases with the number of H2O and H2S molecules in the complexes. The Rayleigh scattering intensity of the halogen bond complexes are higher compared to the hydrogen bond complexes.