Jump to main content
Jump to site search

Issue 8, 2014
Previous Article Next Article

Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl

Author affiliations

Abstract

Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural X-ray diffraction methods, IR, Raman and UV-visible spectroscopies, and DFT calculations. [(CH3)2CHOC(S)S]2 crystallizes in the monoclinic P21/c space group with a = 9.735(1) Å, b = 12.588(3) Å, c = 12.131(2) Å, β = 112.65(1)°, and Z = 4 molecules per unit cell. The interactions in the crystal were modelled and interpreted by NBO analysis. [CH3(CH2)2OC(S)S]2 is liquid at room temperature, and the vibrational spectra were satisfactorily explained in terms of the equilibrium between three conformers, originating from the rotation of the two terminal CH3– groups, in agreement with the DFT predictions. The electronic spectra of both dixanthogens were assigned with the assistance of the TD-DFT calculations.

Graphical abstract: Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 May 2014, accepted on 30 May 2014 and first published on 30 May 2014


Article type: Paper
DOI: 10.1039/C4NJ00708E
Author version available: Download Author version (PDF)
Citation: New J. Chem., 2014,38, 3708-3716
  •   Request permissions

    Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl

    L. C. Juncal, Y. A. Tobón, O. E. Piro, C. O. Della Védova and R. M. Romano, New J. Chem., 2014, 38, 3708
    DOI: 10.1039/C4NJ00708E

Search articles by author

Spotlight

Advertisements