Structures of cation doped polyacenes and its binding energies across polyacene surface

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The Binding energies of cation-π complexes are calculated computationally using DFT method and the B3LYP functional. The binding energies in kcal/mol using B3LYP functional and 6–31 + G(d,p) basis set in Gaussian09 has provided a source to design one-dimensional materials and to study hopping of charges in one-dimensional materials.The Mulliken charges and ΔE in kcal/mol with bsse corrections are confirmed using B3LYP functional and 6–31 + G(d,p) basis set in Gaussian09. Above benzene ring, a cation is located at a distance of 2.5 Angstrom units above plane of molecule and binding energy ΔE)is calculated using B3LYP functional and 6–31 + G(d,p) basis set, which shows difference between energy of [benzene….Metal ion complex] and sum of energy of [benzene] and [cation M+]. Binding energies of cation-π complexes on polyacenes are determined and studied hopping dynamics. Binding energies as well as hopping energies for cations to polyaromatic hydrocarbons follows the order Li+>Na+>K+. Binding energies (ΔE) decreases with size of cation(M+) as Li+>Na+>K+. When binding energy ΔEorΔG decreases, in cation-π complexes, reaction rate k increases. This study has applications in computing rate of the reactions and in thermodynamic properties of chemical reactions.