An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms

VERÓNICA FERRARESI CUROTTO; GUSTAVO A ECHEVERRÍA; OSCAR E. PIRO; REINALDO PIS DIEZ; A. C. GONZÁLEZ BARÓ

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2014 vol. 118 p. 279 - 286

1386-1425

A detailed structural and spectroscopic study of the disulfide Schiff base obtained from condensation of2-aminothiophenol and o-vanillin is reported. It includes the analyses of the anhydrous and monohydrateforms of the title compound. Structures of both solids were resolved by X-ray diffraction methods. A com-parison between experimental and theoretical results is presented. The conformational space wassearched and geometries were optimized both in gas phase and including solvent effects. Vibrational(IR and Raman) and electronic spectra were measured and assigned with the help of computationalmethods based on the Density Functional Theory. Calculated MEP-derived atomic charges were calcu-lated to predict coordination sites for metal complexes formation.