Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I2, IBr and ICl

A comparative computational study on the interactions of N719 and N749 dyes with iodine in dye-sensitized solar cells

“…Due to the charge transfer interaction between the electron-donor and the electron-acceptor orbitals, the S atom involved in the I 2 interaction has a much less negative charge in all configurations (Table 3) relative to the isolated species (Table 1). 40 In contrast, the atomic charge on the I 2 molecule is negatively affected from 0 and around À0.5 regardless of the analysis method. For N749, I 2 complexation via the equatorial NCS ligand generally shows a larger DE, a greater change in the atomic charge on the S atom, a shorter SÁ Á ÁI bond distance, a longer I-I bond distance, and a more negative atomic charge on the I 2 than complexation via an axial NCS ligand.…”

“…S4 in the ESI † shows the optimized geometries of the I 2 -dye-I species in the ground doublet electronic spin state with a total charge of À1. For N719, I 2 binds with the S atom of one of the NCS ligands, while I À binds with the other terminal S atom simultaneously (36)(37)(38)(39)(40)(41). In addition to the one I 2 molecule complexing via the equatorial (42)(43)(44)(45) or the axial NCS (46-49), N749 interacts with two I 2 molecules and an I À molecule simultaneously (50-59).…”

Quantum mechanical investigation of 2,3-dihydro-1-methyl-2-thioxopyrimidin-4(1H)-one tautomers and their complexes with iodine.

“…Methimazole, carbimazole and propyltiouracilare anti-thyroid drug which depress the formation of thyroid hormones by inhibiting the first step of the hormonal biosynthesis which is the incorporation of oxidized iodine into tyrosine residues in the large thyroid hormone precursor molecule, thyroglobulin [1][2][3][4] .Pyrimidinderivates too, are known as iodine absorbent in a human body [5][6][7][8][9][10] . Each compound with a powerful complex with…”

Computational characterisation of the charge-transfer and T-shaped molecular complexes ofN-methyl imidazoline-2-thione andN-methyl imidazolidine-2-thione with the dihalogens Br2and I2

“…Current interest into halogen bonded complexes has expanded to include organohalogen and inorganic halide acceptors [1][2][3][4][5][6][7]. However, the dihalogens (X 2 ) and interahalogens (XY) continue to attract attention and the study of diiodine complexes with organic frameworks involving sulfur and selenium electron donors still receives intensive consideration because of the variety of the potential biological, pharmaceutical and electronic material applications of these complexes [8][9][10][11][12][13][14][15][16][17][18][19]. As pointed out by Pennington et al [3],…”