کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9757079 1495290 2005 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An experimental and theoretical vibrational spectroscopic study of [AsPh4]2[Sn(dmit)3]·Me2CO
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
An experimental and theoretical vibrational spectroscopic study of [AsPh4]2[Sn(dmit)3]·Me2CO
چکیده انگلیسی
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, [NEt4]2[Sn(dmit)3], an experimental and theoretical study of the vibrational spectra of solid solvated {[AsPh4]2[Sn(dmit)3]·Me2CO}, in which the dianion has a T-shaped conformation. The infrared and Raman spectra, recorded from 4000 to150 cm−1, have been analysed by different ab initio calculations based on restricted Hartree-Fock (RHF) and density functional theory (DFT-Beck3LYP). The calculations were carried out on isolated dianions and cations with the 6-31G and 6-31G(d) basis sets and effective core potentials of Steven, Bash and Krauss (SBK). Fundamentals, overtones and combinations have been assigned. Generally, the Y- and T-shaped dianions exhibit similar infrared/Raman spectra, apart from differences in the CC and the symmetrical M-S stretching frequencies: such differences can be used diagnostically to distinguish the overall shape of the tris(chelated)metallate dianion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 62, Issues 1–3, November 2005, Pages 681-689
نویسندگان
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