A Study of Donor-Acceptor in the Charge Transfer Molecular Complexes of Some Thiacrown Ethers with Dihalogen Molecules by DFT Method

Authors

  • Mohsen Oftadeh Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN
  • Mitra Moghadary Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN
  • Mohammad Solimannejad Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran
  • Abolfazl Semnani Faculty of Sciences, University of Shahrekord, P.O. Box 115, Shahrekord, IRAN

Keywords:

Donor-acceptor, charge transfer, thiacrown ether, natural charges, density functional theory

Abstract

The molecular complexes of 1,3,5-trithiane, (TT), tetrathia-8-crown-4, (TT8C4), and trithia-9-crown-3 , (TT9C3) with dihalogens in the ground state were investigated in the gas and dicholoromethane phases using B3LYP method and 6-31G** and 6-31+G** bases sets. In both TT and TT8C4 complexes, it is predicted that charge transfer takes place from the dihalogen to the thiacrown ether molecule; the magnitude trend of the total CT was ICl > IBr > I2, and Cl2 > Br2 > I2, respectively. There was not such a trend with TT9C3. The frequency analysis showed that all complexes in the excited state were unstable. The analysis of natural bond orbitals and comparison of the calculated thermodynamic quantities of the complexes between the gas phase and tetrachloromethane solution confirmed the results.

 

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Published

22.10.2013

Issue

Vol. 60 No. 1 (2013)

Section

Physical chemistry

License

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