An experimental and theoretical study of the electronic spectra of tetraethylammonium [bis(1,3-dithiole-2-thione-4,5-dithiolato)M(III)] and tetraethylammonium [bis(1,3-dithiole-2-one-4,5-dithiolato)M(III)] (M = Sb or Bi).

Metal complexes of dmit and related ligands, such as dmio, have been studied extensively over the last few decades: [dmit](2-) = bis(1,3-dithiole-2-thione-4,5-dithiolato); [dmio](2-) = bis(1,3-dithiole-2-one-4,5-dithiolato). While much effort has been placed on determining structural properties, very few vigorous spectroscopic studies of these metal complexes have been undertaken. The spectroscopic features of the infrared, Raman and UV-vis spectra, previously reported, have largely been used to characterize compounds.

Vibrational studies on the selective solvation of Na+ and ClO3- ions in dimethylformamide-formamide mixture.

Raman and infrared spectra of sodium chlorate in binary mixture of N,N-dimethylformamide (DMF) and formamide (FA) were obtained. The addition of FA to the NaClO3-DMF system allow us to observe a new band at 1709 cm-1. This has been possible since the large dissociation of Na+ and ClO3- ions produced by the addition of FA helps to observe the coordination effect of DMF on the Na+ ions, in full agreement with the Gutmann donor number of this later.

An experimental and theoretical vibrational spectroscopic study of [AsPh(4)](2)[Sn(dmit)(3)] x Me(2)CO.

As shown previously by X-ray structure determinations, [tris(1,3-dithiole-2-thione-4,5-dithiolato)stannate(IV)](2-) salts, [Q](2)[Sn(dmit)(3)], contain isolated cations and dianions. While the tin centres generally having octahedral geometries, the overall shapes of the dianions of these complexes in the solid state can differ with conformations varying from T, Y to asymmetrical arrangements. We now report, as a follow up to our earlier study on the Y-shaped complex, [NEt(4)](2)[Sn(dmit)(3)], an experimental and theoretical study of the vibrational spectra of solid solvated {[AsPh(4)](2)[Sn(dmit)(3)] x Me(2)CO}, in which the dianion has a T-shaped conformation.

Vibrational spectra of tris(dmit) complexes of main group metals: infrared, Raman and ab initio calculations.

Infrared Fourier Transform investigation of several metal tris-complexes of 1,3-dithiole-2-thione-4,5-dithiolate (dmit) ligand have been recorded within a theoretical-experimental investigation of the vibrational molecular spectra of crystalline [NEt4]2[Sn(dmit)3] and [NEt4][Sb(dmit)3] compounds. For the [Sn(dmit)3]-2 anion we recorded as well the Raman Fourier Transform spectra. Ab initio calculations have been carried with several ECPs, basis sets and methodologies (RHF and DFT) in order to assess family and methodological errors precisely.

Fourier transform infrared and Raman spectra. Semi empirical AM1 and PM3; MP2/DZV and DFT/B3LYP-6-31G(d) ab initio calculations for dimethylterephthalate (DMT).

Fourier transform infrared and Raman spectra of dimethylterephthalate (DMT), as microcrystalline powder, have been investigated. The vibrational spectra were calculated using the AM1 and PM3 semi empirical procedures, and the Møller-Plesset (MP2/DZV), and the Becke-Lee, Yang and Parr gradient-corrected correlation functional: B3LYP/6-31G(d) ab initio calculations. On this basis, and assisted with the FT-IR and Raman spectra of the terephthalic acid, an assignment of the vibrational spectra of dimethylterephthalate was proposed.

Vibrational study of dialkylphosphonates: di-n-propyl- and di-i-propylphosphonates by semiempirical and ab initio methods.

Fourier transform infrared and Fourier transform Raman spectra of n-C(3)H(7) and i-C(3)H(7) dialkylphosphonates have been obtained. Semiempirical AM1 and the ab initio orbital molecular RHF/6-31G* theories have been used to study the molecular geometry, and the harmonic vibrational spectra with the purpose to assist the experimental assignments of these compounds. An extensive discussion on the assignment of the C-C, C-O, P-O and P=O stretching is carried out based on experimental data of compounds which have the propyl and isopropyl groups, as well as comparing the vibrational spectra of propane.

Fourier-transform infrared and Raman spectra, and ab initio calculations for cadmium-n-di-iso-propylphosphorylguanidine-di-chloride (CdDPGCl2) complex.

Cadmium-n-di-isopropylphosphorylguanidine-di-chloride (CdDPGCl2) was synthesized in the solid phase and characterized previously. The Fourier transform infrared and Raman spectra of (CdDPGCl2) in the solid state were recorded and analyzed. Emphasis was placed on the vibrational assignment of the [(O2P=O-[CdCl2]-HN=C) fragment of the complete molecular structure.