A DFT study on all Chloro-2,3-dihydrothieno[3,4-b] [1,4] dioxines
کد مقاله : 1120-PHYSCHEM20
احمدرضا شکیبی *1، حسین شیرانی ایل بیگی2
2هیئت علمی
چکیده مقاله:
The structural and electrical properties of mono, di, tri, tetra an perchlorothieno-2,3-dihydrothieno[3,4-b] [1,4] dioxine have been developed and studied using B3LYP method with 6-311++G** basis set. highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, HLG (the gap between HOMO and LUMO orbitals) and size of dipole moment vector, total electrical energies, Gibbs energies, Enthalpies, Entropies, IR spectrums of the molecules, NMR spectrums and Zero-Point vibrational energies have been calculated and studied as well. The conductivity of each molecule, which can be known from the HLG values and dipole moment vectors are explained and studied in this paper.
کلیدواژه ها:
Theoretical calculations; DFT-B3LYP; Electric dipole moment; 2,3dihydrothieno[3,4-b] [1,4] dioxine.
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