Effect of covalency, zero-point energy and charge transfer on the phase-transition, elastic and thermophysical properties of Ca-chalcogenides under compression

The alkaline earth metal complex [Mg{4,5-(P(S)Ph 2 ) 2 } 2 tz} 2 (thf) 4 ] (2) and the bimetallic complexes, [M{4,5-(P(S)Ph 2 ) 2 } 2 tz} 2 (thf)] 2 [M = Ca (3), Sr (4), Ba (5)], [SrI{4,5-(P(S)Ph 2 ) 2 tz} 2 (thf) 3 ] 2 (6), and [{BaI(4,5-(P(S)Ph 2 ) 2 tz)} 2 (thf) 7 ] (7) were prepared in good yields from the metathesis reactions of the potassium salt of 4,5-bis(diphenylthiophosphoranyl)-1,2,3-triazole [H{4,5-(P(S)Ph 2 ) 2 tz}] (1) and MI 2 (M = Ca, Sr, Ba), whereas the tetrametallic magnesium hydroxide [Mg 2 (μ-OH){4,5-(P(S)Ph 2 ) 2 } 2 tz} 3 ] 2 (8) was obtained as the hydrolysis product from the starting material (MgnBuCl) * Dr. R. Cea-Olivares Fax: +52-55-56-22-44 66 E-Mail: cea@unam.mx [a] www.zaac.wiley-vch.de 1347 P=S, respectively, are also observed, thus in agreement with the proposed electronic density delocalization for these systems. [7] Furthermore, the formation of the products was also confirmed by electrospray ionization-mass spectrometry (ESI-MS). It was not possible to identify the representative fragments of 2, due to the decomposition presented in the solvents used for this technique (CH 3 OH). However, compounds 3-7 exhibit monometallic species with a characteristic isotopic pattern at m/z 540 (C 26 H 20 CaN 3 P 2 S 2 ) for 3, m/z 588 (C 26 H 20 SrN 3 P 2 S 2 ) for 4 and 6, and m/z 638 (C 26 H 20 BaN 3 P 2 S 2 ) for 5 and 7. It was also possible to identify bimetallic species corresponding to 4 at m/z 1677 (C 78 H 60 Sr 2 N 9 P 6 S 6 ) and to 5 at m/z 1776 (C 78 H 60 Ba 2 N 9 P 6 S 6 ). However, in the case of 8, the ionization of the sample could not be achieved in the solvents used for this technique (CH 3 OH, THF). Solution and Solid-State NMR Studies

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Structural Study of Alkaline‐Earth Metal Heterocycles Supported by Triazole‐based Sulfur Ligands

Balanta‐Díaz

Moya‐Cabrera

Jancik

et al. 2011

Zeitschrift anorg allge chemie

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The pressure influence on structural parameters and elastic properties of rock-salt CaX (X=S, Se and Te) materials

Khaldi

Bouarissa

Tabourot

2023

Chemical Physics Impact

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Electronic structure of CaX (X = O, S, Se) compounds using Compton spectroscopy

Mishra

Sharma

Kothari

et al. 2012

Computational Materials Science

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Effect of covalency, zero-point energy and charge transfer on the phase-transition, elastic and thermophysical properties of Ca-chalcogenides under compression

Cited by 11 publications

References 14 publications

Structural Study of Alkaline‐Earth Metal Heterocycles Supported by Triazole‐based Sulfur Ligands

Structural Study of Alkaline‐Earth Metal Heterocycles Supported by Triazole‐based Sulfur Ligands

The pressure influence on structural parameters and elastic properties of rock-salt CaX (X=S, Se and Te) materials

Electronic structure of CaX (X = O, S, Se) compounds using Compton spectroscopy

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