Computational study on oligomers of 2,3,5,7-tetrachloro-2,3dihydrothieno[3,4-b] [1,4] dioxine as intelligent nano-conducting polymers
کد مقاله : 1121-PHYSCHEM20
نویسندگان:
احمدرضا شکیبی *، حسین شیرانی ایل بیگی
هیئت علمی
چکیده مقاله:
A series of conductive polymers have been calculated and develope using B3LYP method with 6-311++G** basis set. Energy band gap (HOMO (the highest occupied molecular orbital)–LUMO (the lowest unoccupied molecular orbital)), HLG (the gap between HOMO and LUMO orbitals) and size of dipole moment vector, total electrical energies, Gibbs energies, Enthalpies, Entropies and Zero-Point vibrational energies have been calculated and studied. The IR spectrums of the molecules and NMR spectrums are calculated and studied as well. The conductivity of each polymer, which can be known from the HLG values and dipole moment vectors are explained and studied in this paper.
کلیدواژه ها:
DFT-B3LYP; Electrochemistry; Electric dipole moment.
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