Abraham, Sharon Achamma Abraham published the artcileStructures of cation doped polyacenes and its binding energies across polyacene surface, COA of Formula: C24H12, the publication is Materials Today: Proceedings (2022), 57(Part_4), 1858-1864, database is CAplus.
The Binding energies of cation-¦Ð 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 ¦¤E 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 ? above plane of mol. and binding energy (¦¤E)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-¦Ð 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 (¦¤E) decreases with size of cation(M+) as Li+>Na+>K+. When binding energy (¦¤E or ¦¤G) decreases, in cation-¦Ð complexes, reaction rate k increases. This study has applications in computing rate of the reactions and in thermodn. properties of chem. reactions.
Materials Today: Proceedings published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, COA of Formula: C24H12.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia