Ab initio calculations of the molecular structure and vibrational frequencies of fluorine-substituted pyrroles
کد مقاله : 1027-PHYSCHEM20
حسین نیکوفرد *
دانشگاه صنعتی شاهرود
چکیده مقاله:
In this work, the structural, electronic and energetic properties of neutral and singly ionized flouromethyl-pyrroles (FMPs) were carried out by means of Hartree-Fock (HF) and B3LYP-DFT methods. The characterization of the titled molecules was discussed and rationalized in term of the number and position of the fluorine atoms. The calculations were performed on the mono-, di-, and tri-fluorosubstitued methyl-pyrroles by employing the B3LYP/6-31G(d,p) level of theory. The results obtained reveal that the fluorine-substituted methyl groups play a fine-tune effect on the properties of the FMT monomers. It is found that the electronic properties can be successfully correlated with the electronic character of the substitution via a linear dependence behavior on the Hammet function. Moreover, the frontier molecular study reveals that the p- and n-doped states had more suitable properties respect to un-substituted pyrrole, reflecting the hole and electron transport characteristics of the FMT derivatives. It was found that characteristics of the fluorinated substitutions in these molecules have important role in the polymerization process and their polymer products. We hope that the results obtained can be helpful in designing a series of modified materials with the facility of hole and electron injections and the efficient charge transport.
کلیدواژه ها:
Density functional theory; Conducting polymer; Pyrrole; Fluorine-substituted
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