Vibrational and Electronic Spectroscopy of Neutral Antimony Coordination Compounds of the 1,3-Dithiole-2-thione-4,5-dithiolate (dmit)

Abstract

The S 1s X-ray absorption near edge structure (XANES) and X-ray photoelectron spectra (XPS) of the neutral complexes [SbL(dmit)] (L = Br or I; dmit =1,3-dithiole-2-thione-4,5-dithiolate) have been measured using tunable synchrotron radiation. The valence shell electronic excitation by ultraviolet-visible (UV-vis) spectroscopy and the infrared vibrational spectra are presented and analyzed. The UV-vis results lead to an assignment of bands at 400 nm as π(Sm) → π*(C═S), where S(m) is the thiolate sulfur. The corresponding S 1s → π*(C═S) transition was identified at 2468.3 eV. Ab initio calculations, within the improved virtual orbital (IVO) method, carried out with the GSCF3 program, were applied to establish a complete and accurate spectral assignment. It has been the first attempt to apply such methodology for dmit coordination compounds, and very consistent results were obtained.

New Complexes of Antimony(III) with Tridentate O,E,O-Ligands (E = O, S, Se, Te, NH, NMe) Derived from N-Methyldiethanolamine

“…Since there are only a few vibration frequencies for common covalent trivalent antimony compounds reported in the literature [ 36 , 37 , 38 ], the vibrational frequencies are calculated using quantum mechanical methods. As an example, the recorded and the calculated IR and Raman spectra of 1 are shown in Figure S5 in the Supplementary Materials .…”

EPR and ESE of CuS4 complex in Cu(dmit)2: g-Factor and hyperfine splitting correlation in tetrahedral Cu–sulfur complexes

“…Characteristic UV-vis bands of dmit are related to p(S m ) ? * p(C@S) in the range 21,740-26,300 cm À1 (380-460 nm) [32][33][34] and p(S t ) ? * p(C@S) at the range around 38,500 cm À1 (260 nm) [32,34] (subscript of sulfur atom refer to description in Fig.…”

Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone

“…Recently, dibenzyl sulfide, dibenzyl disulfide, thiophenes and DL‐methionine were analyzed using high‐resolution measurements and DFT calculations 36, 37. The IVO has been applied to investigate different inner shell excitations in organic and inorganic compounds, such as hydrocarbons,38, 39 amino acids,40 nitroanilines,41 and sulfur complexes 42…”