Homo- and heteroatomic chalcogen rings

Laitinen, Risto S.; Pekonen, Pentti; Suontamo, Reijo

doi:10.1016/0010-8545(94)80002-2

Cited by 68 publications

(29 citation statements)

References 301 publications

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“…To get a better knowledge on the deposit composition, the influence of immersions in 0.1 M Na 2 S solution known to dissolve only the elemental Se but not the Se involved in Cu-Se or Cu-In-Se compounds, was investigated [18]. The In/Cu ratio does not change during the immersion, which confirms that this stripping test has no effect on Cu or In.…”

Section: Methodsmentioning

confidence: 88%

New insights in the electrodeposition mechanism of CuInSe² thin films for solar cell applications

Chassaing

Ramdani

Grand

et al. 2008

Phys. Status Solidi (c)

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The electrodeposition of CuInSe2, one of the most appropriate absorber for thin layer photovoltaic solar cells, is investigated with a rotating disc electrode by voltametry, steady‐state polarization and electrochemical impedance spectroscopy in dilute acidic solutions. Three main potential domains are distinguished. At low cathodic polarizations, binary Cu‐Se compounds are deposited. Indium starts to incorporate beyond a potential threshold which is associated with a current peak similar to a passivation peak and with impedance diagrams showing a negative polarisation resistance. For more negative potentials the impedance diagrams exhibit mainly characteristic features corresponding to charge transfer under diffusional control. A reaction path is proposed. These results are discussed in terms of general behavior of multinary compound deposition. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Methodsmentioning

confidence: 88%

New insights in the electrodeposition mechanism of CuInSe² thin films for solar cell applications

Chassaing

Ramdani

Grand

et al. 2008

Phys. Status Solidi (c)

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“…In a similar manner, cyclo-Se 7 decomposes into cyclo-Se 6 and Se 8 which can also be explained by the assumption of a hypervalent selenane intermediate. [17] Our sulfurane mechanism has been accepted by several other authors [18] and has even entered monographs [19,20] and textbooks, [21] although it has never been demonstrated that this reaction sequence is thermodynamically possible at moderate temperatures. To solve this problem by ab initio MO calculations one has to study the analogous reactions of small model molecules to allow for a large enough basis set and corrections for the electron correlation which is necessary to obtain reliable thermodynamic data on sulfur compounds.…”

Section: Introductionmentioning

confidence: 99%

Does the Interconversion of Polysulfur Compounds Proceed Via Hypervalent Intermediates?—An Ab Initio MO Study

Steudel

Mia̧skiewicz

2001

Chem. Eur. J.

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Ab initio MO calculations at the CCSD(T)/6-311++G(2df,p)//MP2/6-311++G** level have been carried out to determine the reaction energies and Gibbs energies of the homolytic dissociation of the S-S bonds in the chainlike sulfanes H2Sn (n = 2-4). Good agreement with the experimental data is observed. At the same level of theory, the formation of the hypothetical sulfuranes H2S(SH)2, H2S(SSH)2, and S(SH)4 from H2S and the mentioned sulfanes has been studied. Species of this type had been proposed as intermediates in the interconversion reactions of polysulfur compounds (e.g., formation of S7 from S8 and vice versa). The three sulfuranes serve here as model compounds. On the basis of the Gibbs energies and activation energies at 298 K, it is shown that the formation of the three sulfuranes from sulfanes requires too much energy and activation energy to successfully compete with homolytic dissociation reactions. In addition, the formation of the methylsubstituted sulfurane S(SMe)4 from the sulfanes Me2S2 and Me2S3 was studied to elucidate the mechanism of the formal exchange of sulfur atoms between polysulfane molecules. However, both the reaction energy of 199 kJ mol(-1) and the activation energy of 287 kJ mol(-1), calculated at the MP2/6-31G* level, are much higher than the homolytic dissociation energy of the S-S bonds in chain- and ringlike polysulfur compounds, such as Me2S4 (140 kJ mol(-1)) and sulfur homocycles (150 kJ mol(-1)). Therefore, it is concluded that the observed interconversion reactions of sulfur rings and of chainlike polysulfanes do not proceed via sulfurane-type intermediates. Instead, these reactions will take place by a radical chain mechanism at high temperatures, while at temperatures below 100 degrees C they are most probably initiated either by traces of nucleophiles that are present as impurities or by the polar surface groups usually present on the walls of the vessels used.

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“…For instance, crystalline eight-membered SenS8-n ring molecules [6] or [TiCp2SenS5-n] complexes [7] are solid solutions of 30 and 20 molecular species, respectively, taking the presence of isomers into account. Consequently, each chalcogen-atom sites in both compounds are partially occupied by sulfur and selenium atoms.…”

mentioning

confidence: 99%

“…Consequently, each chalcogen-atom sites in both compounds are partially occupied by sulfur and selenium atoms. In both cases, individual molecules have been identified by dissolving the crystalline samples, and recording and assigning their 77 Se NMR spectra [6,7].…”

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confidence: 99%

Identification of mixed bromidochloridotellurate anions in disordered crystal structures of (bdmim)2[TeX2Y4] (X, Y=Br, Cl; bdmim=1-butyl-2,3-dimethylimidazolium) by combined application of Raman spectroscopy and solid-state DFT calculations

Närhi

Kutuniva

Lajunen

et al. 2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Laitinen, R. (2014). Identification of mixed bromidochloridotellurate anions in disordered crystal structures of (bdmim)2[TeX2Y4] (X, Y = Br, Cl; bdmim = 1-butyl-2,3 -dimethylimidazolium) by combined application of Raman spectroscopy and solidstate DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 117, 728-738. doi:10.1016/j.saa.2013 1.Introduction.X-ray crystallography provides the most definite means to elucidate structures of different types of materials at the molecular level. However, successful routine structure determinations require crystalline material, which contains well-defined single crystals with ordered, periodically repeating structures. In many cases this is not a case. For instance, disorder and twinning are common occurrences, and the number of modular structures is continually growing. Various techniques have been developed to deal with some of these problems, as exemplified in refs. 1-5, though some types of disorder cannot be resolved by X-ray crystallography alone.Spectroscopic methods have often been evoked to resolve the crystallographic disorder. For instance, crystalline eight-membered SenS8-n ring molecules [6] or [TiCp2SenS5-n] complexes [7] are solid solutions of 30 and 20 molecular species, respectively, taking the presence of isomers into account. Consequently, each chalcogen-atom sites in both compounds are partially occupied by sulfur and selenium atoms. In both cases, individual molecules have been identified by dissolving the crystalline samples, and recording and assigning their 77 Se NMR spectra [6,7].Vibrational spectroscopy is useful in the identification of individual species in disordered crystal

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Homo- and heteroatomic chalcogen rings

Cited by 68 publications

References 301 publications

New insights in the electrodeposition mechanism of CuInSe² thin films for solar cell applications

New insights in the electrodeposition mechanism of CuInSe² thin films for solar cell applications

Does the Interconversion of Polysulfur Compounds Proceed Via Hypervalent Intermediates?—An Ab Initio MO Study

Identification of mixed bromidochloridotellurate anions in disordered crystal structures of (bdmim)2[TeX2Y4] (X, Y=Br, Cl; bdmim=1-butyl-2,3-dimethylimidazolium) by combined application of Raman spectroscopy and solid-state DFT calculations

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Homo- and heteroatomic chalcogen rings

Cited by 68 publications

References 301 publications

New insights in the electrodeposition mechanism of CuInSe2 thin films for solar cell applications

New insights in the electrodeposition mechanism of CuInSe2 thin films for solar cell applications

Does the Interconversion of Polysulfur Compounds Proceed Via Hypervalent Intermediates?—An Ab Initio MO Study

Identification of mixed bromidochloridotellurate anions in disordered crystal structures of (bdmim)2[TeX2Y4] (X, Y=Br, Cl; bdmim=1-butyl-2,3-dimethylimidazolium) by combined application of Raman spectroscopy and solid-state DFT calculations

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New insights in the electrodeposition mechanism of CuInSe² thin films for solar cell applications

New insights in the electrodeposition mechanism of CuInSe² thin films for solar cell applications