Formation and Stability of Gaseous Ternary Oxides of Group 14–16 Elements and Related Oxides of Group 15 Elements: Mass Spectrometric and Quantum Chemical Study

Milke, E.; Binnewies, Michael

doi:10.1002/ejic.201402734

Cited by 7 publications

(7 citation statements)

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“…1 we were unable to use the enthalpies of formation of gaseous lead molybdates and tellurates obtained in [30,31]. Given in these works values are in contradiction both with the results obtained in ref.…”

Section: Resultscontrasting

confidence: 74%

“…Absolute values of atomization enthalpies of gaseous lead molybdates and tellurates given in refs. [30,31] seem to be underestimated. In particular, for PbMoO 4 и PbMo 2 O 7 molecules the differences in formation enthalpy values given in refs.…”

Section: Resultsmentioning

confidence: 87%

“…In particular, for PbMoO 4 и PbMo 2 O 7 molecules the differences in formation enthalpy values given in refs. [30,31] constitute 25 and 74 kJ/mol, respectively, and for molecule PbMo 3 O 10 the difference in the formation enthalpy obtained experimentally in ref. [30] and calculated by equation (10) is 482 kJ/mol.…”

Section: Resultsmentioning

confidence: 98%

“…In particular, authors of refs. [30,31] used values of standard formation enthalpies of lead, molybdenum, and tellurium oxides taken from unreliable sources. The reason of discrepancy may also be based on the erroneous equilibrium geometries found by quantum chemical calculations which resulted in erroneous values of thermodynamic functions for gaseous lead oxides.…”

Section: Resultsmentioning

confidence: 99%

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Thermodynamic properties of the gaseous lead phosphates

Emelyanova

Шугуров

Panin

et al. 2016

The Journal of Chemical Thermodynamics

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Section: Resultscontrasting

confidence: 74%

Section: Resultsmentioning

confidence: 87%

Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

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Thermodynamic properties of the gaseous lead phosphates

Emelyanova

Шугуров

Panin

et al. 2016

The Journal of Chemical Thermodynamics

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“…1), respectively. This ambiguity was solved with def2-TZVP [27], being a large basis set. A cyclic structure is found as the lowest energy structure for GaTe 2 with the DFT and MP2 methods.…”

Section: A Structural Propertiesmentioning

confidence: 99%

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

et al. 2015

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A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga m Te n (m = 1,2 and n = 1-4) with analogous oxides, sulfides and selenides. AbstractA series of gallium telluride, Ga m Te n (m = 1,2 and n = 1-4), clusters has been examined by using density functional theory (DFT), second-order Møller−Plesset perturbation theory (MP2) and the coupled cluster approach with single and double substitutions and a perturbative treatment of triple excitations [CCSD(T)]. The study unravels the question of whether neutral GaTe 2 is isostructural with BO 2 as earlier proposed by experiment (Trans. Faraday Soc. 1968, 64, 2998. The results of gallium tellurides are compared with the oxygen, sulfur and selenium analogies. In most cases, the substitution of O/S/Se by Te atoms in the gallium clusters does not affect drastically the structural characteristics. The adiabatic electron affinities (AEAs) of Ga m Te n (m = 1,2 and n = 1-4) clusters range from 1.33 to 3.46 eV at the CCSD(T)//B3LYP level. The AEAs of gallium tellurides are found to be independent on the electrophilicity of the clusters. Further, the adiabatic ionization potentials (AIPs) of the clusters are in good agreement with available experimental data. This research is expected to provide insight into the structural characteristics and electronic properties of gallium chalcogenides. 4 differences are observed when Ga 3 X 2 (X = O−Te) clusters are compared. Neutral Ga 3 O 2 [17] and Ga 3 S 2 [15] adopt kite-shape geometries while Ga 3 Se 2 and Ga 3 Te 2 adopt three-dimensional structures with D 2h and C 2v symmetries [20,22]. In the same vein, Ga 3 S 2¯, Ga 3 Se 2¯ and Ga 3 Te 2¯ [16,19,24] prefer three-dimensional structures with a D 3h symmetry differing from the planar kite geometry of Ga 3 O 2¯ [17].In view of the above, structural and electronic changes are highlighted by substitution of atoms.Fueled by these interesting results and an urge to see whether significant differences are noted on going down the periodic table, a systematic theoretical investigation of gallium tellurides, Ga m Te n (m = 1,2 and n = 1-4) was embarked to assess the structural and electronic properties.The objectives of the research are: (i) to study the equilibrium structures; (ii) to provide a reliable theoretical prediction of the relative stabilities, harmonic vibrational frequencies and energetic features such as electron detachment energies, electron affinities and ionization potentials (iii) to compare the ground state geometries and variations in the electronic properties with analogues oxides, sulfides and selenides and (iv) to compare the electron affinities of gallium telluride clusters with chlorine atom in order to determine whether they can be classified as superhalogens. Computational methodsThe computations of mono and digallium telluride, Ga m Te n (m = 1,2 and n = 1-4), clusters were performed with the Gaussian 09 [25] program. To obtain the ground state structures, various initial geometries were taken from isoelectronic gal...

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The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments

Timoshkin

2023

Chemistry A European J

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New developments in the field of Lewis acidity are highlighted, with the focus of novel Lewis acids and Lewis superacids of group 2, 13, 14, and 15 elements. Several important basics, illustrated by modern examples (classification of Donor‐Acceptor (DA) complexes, amphoteric nature of any compound in terms of DA interactions, reorganization energies of main group Lewis acids and the role of the energies of frontier orbitals) are presented and discussed. It is emphasized that the Lewis acidity phenomena are general and play vital role in different areas of chemistry: from weak “atomophilic” interactions to the complexes of Lewis superacids.

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Formation and Stability of Gaseous Ternary Oxides of Group 14–16 Elements and Related Oxides of Group 15 Elements: Mass Spectrometric and Quantum Chemical Study

Cited by 7 publications

References 28 publications

Thermodynamic properties of the gaseous lead phosphates

Thermodynamic properties of the gaseous lead phosphates

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments

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Formation and Stability of Gaseous Ternary Oxides of Group 14–16 Elements and Related Oxides of Group 15 Elements: Mass Spectrometric and Quantum Chemical Study

Cited by 7 publications

References 28 publications

Thermodynamic properties of the gaseous lead phosphates

Thermodynamic properties of the gaseous lead phosphates

A comparative ab initio study to investigate the rich structural variety and electronic properties of GamTen (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments

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A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides