Quantifying dispersion interaction: A study of alkane and alkene dimers

摘要: In this study, the interaction pattern and energies of a series hydrocarbon dimers have been investigated by using highly reliable quantum chemical method (M06-2X/cc-pVTZ). Saturated unsaturated hydrocarbons in both cyclic acyclic forms modelled to study their interaction. These are found involve different types noncovalent interactions such as π-π (dimer hydrocarbons), CH···π saturated-unsaturated hydrocarbons) CH···HC saturated hydrocarbons). Atoms molecules analysis provides further insight into presence these interactions. Interestingly, (A-A) binding energy strengths comparable with those counterparts (E-E). Strong observed between monomers corresponding (A-E). The decomposition DFT-SAPT reveals that dispersion electrostatic components play nearly equal roles modulation strength hydrocarbon-hydrocarbon