Structural motifs of diiodine complexes with amides and thioamides.

The reaction of 2-pyrimidone hydrochloride ([C(4)H(5)N(2)O](+)[Cl](-) or [PMOH(2)](+)[Cl](-)) with diiodine in a dichloromethane-methanol solution resulted in the formation of ([C(4)H(5)N(2)O](+))(2)[I(2)Cl(2)](2-) (1) complex. The compound was characterized by elemental analysis, FT-IR, DTA-TG and conductivity titrations. The crystal structure of 1 was also determined by X-ray diffraction at 294(1) K.

Pressure-tuning Raman spectra of diiodine thioamide compounds: models for antithyroid drug activity.

The pressure-tuning Raman spectra of five solid, diiodine heterocyclic thioamide compounds (mbztS)I(2) (mbztS = N-methyl-2-mercaptobenzothiazole) (1); [(mbztS)(2)I](+)[I(7)](-) (2); (pySH)I(2) (pySH = 2-mercaptopyridine) (3); [(pySH)(pyS](+)[I(3)](-) (4); (thpm)(I(2))(2) or possibly [(thpm)I(2)](+)[I(3)](-) (thpm = 2-mercapto-3,4,5,6-tertahydropyrimidine (5) have been measured for pressures up to approximately 50 kbar using a diamond-anvil cell. Compounds 1, 4, and 5 undergo pressure-induced phase transitions at approximately 35, approximately 25, and approximately 32 kbar, respectively. Following the phase transition in 1, the pressure dependences of the vibrational modes, which were originally located at 84, 111, and 161 cm(-1) and are associated with the S(cdots, three dots, centered)I-I linkage, are 2.

Synthesis, structural characterization, and computational studies of novel diiodine adducts with the heterocyclic thioamides N-methylbenzothiazole-2-thione and benzimidazole-2-thione: implications with the mechanism of action of antithyroid drugs.

Reaction of N-methylbenzothiazole-2-thione (C8H7NS2 or NMBZT) with diiodine produced the charge-transfer (ct) complex [(NMBZT).I2] (1). NMBZT reacts with diiodine in the presence of FeCl3 in a molar ratio of 3:6:1 and forms the ionic complex [[(NMBZT)2I+].