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|Title:||Quantifying dispersion interaction: A study of alkane and alkene dimers|
|Authors:||Premkumar, J Richard|
Sastry, G Narahari
|Keywords:||Theoretical chemistry;Density functional calculations;Dispersion;Noncovalent interactions;Hydrocarbon interactions;Alkane dimers;Alkene dimers;Dimers;Hydrocarbon dimers;Energy decomposition analysis|
|Abstract:||In this study, the interaction pattern and energies of a series of hydrocarbon dimers have been investigated by using a highly reliable quantum chemical method (M06-2X/cc-pVTZ). Saturated and unsaturated hydrocarbons in both cyclic and acyclic forms have been modelled to study their interaction. These dimers are found to involve different types of noncovalent interactions such as - (dimer of unsaturated hydrocarbons), CH (dimer of saturated-unsaturated hydrocarbons) and CHHC (dimer of saturated hydrocarbons). Atoms in molecules analysis provides further insight into the presence of these different noncovalent interactions. Interestingly, the saturated hydrocarbon dimers (A-A) are found to have binding energy strengths comparable with those of the dimers of their unsaturated counterparts (E-E). Strong interactions have been observed between the saturated monomers with the corresponding unsaturated monomers (A-E). The energy decomposition analysis using DFT-SAPT method reveals that both dispersion and electrostatic components play nearly equal roles in modulation of the strength of the hydrocarbon-hydrocarbon interaction.|
|Appears in Collections:||IJC-A Vol.53A(08-09) [August-September 2014]|
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