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- W2110112294 abstract "Intermolecular charge-transfer (CT) spectra of 3-thioxo-5-oxo-, 5-thioxo-3-oxo-, and 3,5-dithioxo- derivatives of 2,7-dimethyl-[1,2,4]-triazepine 1:1 molecular complexes with molecular iodine were studied in the UV-visible region. Equilibrium constants and free energy changes of the formed complexes were determined in solution. Ab initio calculations at HF/LANL2DZ* and MP2/LANL2DZ* were carried out to establish the nature of the complexation site, to determine the complex structures, and to examine the basicity of these compounds toward molecular iodine. The 3,5-dithioxo-2,7-dimethyl-[1,2,4]-triazepine is the most basic one toward molecular iodine. In all cases, the complexation takes place at the heteroatom attached to position 3 of the triazepine. Hence, although in general, thiocarbonyls are stronger bases than carbonyls in the gas phase, 5-thioxo-2,7-dimethyl-[1,2,4]-triazepin-3-one behaves as an oxygen base towards I2. Experimental free energies in solution and gas-phase computational values are linearly correlated. Copyright © 2009 John Wiley & Sons, Ltd." @default.
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- W2110112294 date "2009-10-01" @default.
- W2110112294 modified "2023-09-25" @default.
- W2110112294 title "Experimental and theoretical study on 3,5-(oxo/thioxo) derivatives of 2,7-dimethyl-1,2,4-triazepines-iodine molecular complexes" @default.
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- W2110112294 doi "https://doi.org/10.1002/poc.1539" @default.
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