Computational study on oligomers of 2,3,5,7-tetrachloro-2,3-dihydrothieno[3,4-b] [1,4] dioxine as intelligent nano-conducting polymers

A series of conductive polymers have been calculated and developed using B3LYP method with 6-311++G** basis set. Energy band gap (HOMO (the highest occupied molecular orbital)–LUMO (the lowestunoccupied 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 calculatedand studied. The IR spectrums of the molecules and NMR spectrums are calculated and studied as well. Theconductivity of each polymer, which can be known from the HLG values and dipole moment vectors are explained andstudied in this paper.

کلیدواژه ها:

DFT-B3LYP ، Electrochemistry ، Electric dipole moment