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Updated: May 9, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
A study of donor-acceptor in the charge transfer molecular complexes of some thiacrown ethers with dihalogen
Mohsen Oftadeh1, Mitra Moghadary, Mohammad Solimannejad
1Chemistry Department, Payame Noor University, 19395-4697 Tehran, I. R. of Iran. m_oftadeh@pnu.ac.ir
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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