A DFT study on all Chloro-2,3-dihydrothieno[3,4-b] [1,4] dioxines

The structural and electrical properties of mono, di, tri, tetra and 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 occupiedmolecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, HLG (the gap between HOMOand 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 studiedas well. The conductivity of each molecule, which can be known from the HLG values and dipole moment vectors areexplained and studied in this paper.

Keywords:

Theoretical calculations , DFT-B3LYP , Electric dipole moment , 2 , 3-dihydrothieno[3 , 4-b] [1 , 4] dioxine