Multipole-refined charge density study of diopside at ambient conditions

Bianchi, R. M.; Forni, Alessandra; Oberti, Roberta

doi:10.1007/s00269-005-0039-9

Cited by 16 publications

(20 citation statements)

References 31 publications

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“…This serious flaw was corrected in subsequent studies. 115 A detailed analysis of the functions r(r) obtained from the Xray diffraction experiment and the ab initio periodic calculation of yet another silicate, diopside (CaMgSi 2 O 6 ), was carried out. The analysis allowed locating the CP (3,71) and the bond paths between four and two pairs of silicon tetrahedra in the experimental and the theoretical electron density distributions, respectively.…”

Section: Interactions Between the Chalcogenide Anions In Ionic Crmentioning

confidence: 99%

Anion–anion interactions: their nature, energy and role in crystal formation

Nelyubina¹,

Antipin²

2010

Russ. Chem. Rev.

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Theoretical and experimental data array confirmTheoretical and experimental data array confirming the possibility of occurrence of bonding interactions in a ing the possibility of occurrence of bonding interactions in a crystal between like-charged species, namely anions, that crystal between like-charged species, namely anions, that contribute significantly to the crystal packing formation is contribute significantly to the crystal packing formation is analyzed. The main types of anion ± anion interactions, analyzed. The main types of anion ± anion interactions, their strength and contribution to the stabilization of ionic their strength and contribution to the stabilization of ionic crystals are systematically analyzed for a wide range of crystals are systematically analyzed for a wide range of organic and inorganic salts. The potential of various theoorganic and inorganic salts. The potential of various theoretical and experimental methods of investigations aimed at retical and experimental methods of investigations aimed at detection of anion ± anion interactions and estimation of detection of anion ± anion interactions and estimation of their energy is discussed. The bibliography includes their energy is discussed. The bibliography includes 142 references 142 references. .

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Section: Interactions Between the Chalcogenide Anions In Ionic Crmentioning

confidence: 99%

Anion–anion interactions: their nature, energy and role in crystal formation

Nelyubina¹,

Antipin²

2010

Russ. Chem. Rev.

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“…The data described in this Section leave no doubts on repulsive nature of AA interactions in both the dimers studied and ionic crystals. On the other hand, the attractive energies have been calculated using Espinosas approach, [33] for example those for O•••O interactions between the O atoms at the vertices of the SiO 4 tetrahedron in diopside, CaMgSi 2 O 6 , (about À12 kJmol À1 ), [34] Cl•••Cl interactions in the crystalline hydroxylammonium chloride (À2.8 kJmol À1 ), [35] interactions between O atoms of neighboring nitro groups in the crystal of urea nitrate (from À1.2 to À5.9 kJmol À1 ), [36] "for…”

Section: Of Electrostatic Nn and Coulomb Ee Repulsions Between Nuclei Of Anions And Between Closed Shells Of Anions Respectively Exceeds mentioning

confidence: 99%

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M₂X₂(M=Li, Na, K; X=H, OH, F, Cl)

Dem’yanov

Polestshuk

2012

Chemistry A European J

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Interactions in dimers of model alkali metal derivatives M(2)X(2) (M = Li or Na or K; X = H or F, Cl, OH) are studied in the frame of the quantum theory of atoms in molecules (QTAIM) using the interacting quantum atoms approach (IQA). Contrary to opinion prevalent in QTAIM studies, the interaction between two anions linked by a bond path is demonstrated to be strongly repulsive. One may therefore say that a bond path does not necessarily indicate bonding interactions. The interactions between two anions or two cations that are not linked by a bond path are also strongly repulsive. The repulsive anion-anion and cation-cation interactions are outweighed by much stronger attractive anion-cation interactions, and the model molecules are therefore in a stable state. The attractive Ehrenfest forces (calculated in the frame of the QTAIM) acting across interatomic surfaces shared by anions in the dimers do not reflect the repulsive interactions between anions. Probable reasons of this disagreement are discussed. The force exerted on the nucleus and the electrons of a particular atom by the nucleus and the electrons of any another atom in question is proposed. It is assumed that this force unambiguously exposes whether basins of two atoms are attracted or repelled by each other in a polyatomic molecule.

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“…However, such methods have been used to probe the electron distribution in diopside, e.g. Gibbs et al (2005) and Bianchi et al (2005). Here, we rectify this by reporting results derived from density functional theory which reveal the equation of state and high pressure structure of diopside.…”

Section: Introductionmentioning

confidence: 99%

The compressibility and high pressure structure of diopside from first principles simulation

et al. 2008

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The structure of diopside (CaMgSi 2 O 6 ) has been calculated at pressures between 0 and 25 GPa using the planewaves and psudopotentials approach to Density Functional Theory. After applying a pressure correction pressure derivative. In addition to cell parameters, our calculations provide all atomic positional parameters to pressures considerably beyond those currently available from experiment. We have analyzed these data in terms of polyhedral rigidity and regularity and find that the most compressible Ca polyhedron becomes markably less anisotropic above 10 GPa.

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Multipole-refined charge density study of diopside at ambient conditions

Cited by 16 publications

References 31 publications

Anion–anion interactions: their nature, energy and role in crystal formation

Anion–anion interactions: their nature, energy and role in crystal formation

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M₂X₂(M=Li, Na, K; X=H, OH, F, Cl)

The compressibility and high pressure structure of diopside from first principles simulation

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Multipole-refined charge density study of diopside at ambient conditions

Cited by 16 publications

References 31 publications

Anion–anion interactions: their nature, energy and role in crystal formation

Anion–anion interactions: their nature, energy and role in crystal formation

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2(M=Li, Na, K; X=H, OH, F, Cl)

The compressibility and high pressure structure of diopside from first principles simulation

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A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M₂X₂(M=Li, Na, K; X=H, OH, F, Cl)