Experimental and theoretical study on 3, 5??(oxo/thioxo) derivatives of 2, 7??dimethyl??1, 2, 4??triazepines–iodine molecular complexes

MH Esseffar, M El Messaoudi…

Index: Esseffar, M'Hamed; Messaoudi, Malika El; Bouab, Widad Journal of Physical Organic Chemistry, 2009 , vol. 22, # 10 p. 913 - 918

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Abstract

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 ...