A Quantitative Theory of the Character of Chemical Bonding in Binary Compounds

Görlich, E.

doi:10.1038/192133a0

Cited by 8 publications

(5 citation statements)

References 1 publication

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“…A comparison has been also made by means of an already known electronegativity scale (Allred−Rochow). Since bond character (ionic, covalent and metallic) is directly conditioned by the peculiar capacity of bonded atoms to exchange electrons, the electronegativity difference between the bonded atoms is the most suitable one for the problem under discussion and the type of bond formed is largely determined by this difference. Electronegativity can be used to predict the degree of ionic character (ionicity) of a bond between two dissimilar elements.…”

Section: Resultsmentioning

confidence: 99%

A New Scale of Electronegativity Based on Electrophilicity Index

Noorizadeh

Shakerzadeh

2008

J. Phys. Chem. A

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By calculating the energies of neutral and different ionic forms (M2+, M+, M, M-, and M2-) of 32 elements (using B3LYP/6-311++G** level of theory) and taking energy (E) to be a Morse-like function of the number of electrons (N), the electrophilicity values (omega) are calculated for these atoms. The obtained electrophilicities show a good linearity with some commonly used electronegativity scales such as Pauling and Allred-Rochow. Using these electrophilicities, the ionicities of some diatomic molecules are calculated, which are in good agreement with the experimental data. Therefore, these electrophilicities are introduced as a new scale for atomic electronegativity, chi(omega)0. The same procedure is also performed for some simple polyatomic molecules. It is shown that the new scale successfully obeys Sanderson's electronegativity equalization principle and for those molecules which have the same number of atoms, the ratio of the change in electronegativity during the formation of a molecule from its elements to the molecular electronegativity (Delta chi/chi omega) is the same.

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Section: Resultsmentioning

confidence: 99%

A New Scale of Electronegativity Based on Electrophilicity Index

Noorizadeh

Shakerzadeh

2008

J. Phys. Chem. A

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“…Increase of fluorine content introduced into the structure of glasses by PbF 2 causes a decrease of the glass transition temperature T g and a decrease of changes of the specific heat DC p accompanying the glass transition region (Table 2). This has been explained on the basis of the strength of the chemical bond between the components of the considered glass structure, according to Görlich [16]. Introduction of increasing amounts of Pb-F (i G = 0.715) and Si-F (i G = 0.506) bonds characterized by the considerable ionicity into the glass structure at simultaneous reduction of Pb-O (i G = 0.670), Si-O (i G = 0.428) of a lower ionicity increases the flexibility of the glass structure.…”

Section: Resultsmentioning

confidence: 99%

Influence of fluorine on thermal properties of lead oxyfluoride glass

Reben

Środa

2013

J Therm Anal Calorim

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Oxyfluoride glasses are the basic materials for obtaining transparent glass-ceramic (TGC) which can be used in a wide range of optoelectronics devices such as: amplifiers, up-conversion, telescopes, laser sources. Oxyfluoride TGC is obtained by the control heat treatment of the parent glass due to low phonon nanocrystalline phases. The oxyfluoride glasses from the sodium-lead-silica system were the object of investigation. The influence of fluoride content on the thermal properties of glasses was analyzed. Thermal characteristics of glasses like the transition temperature T g , the temperature for the crystallization onset T x , and the maximum crystallization temperature T c , thermal stability parameter were determined by DTA/DSC method. The linear expansion coefficients of oxyfluoride glasses as a function of temperature were measured using a thermomechanical analyzer (TMA 7 Perkin-Elmer). The effect of crystallization on the thermal expansion coefficient and softening temperature T s was found.

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“…As plotted in Figure b, the relative charge states of the ligand are strongly related to the corresponding electronegativities of the isolated ligands (see the Supporting Information S2 for more details), showing an approximately linear correlation. Therefore, the contrasting distributions of the electrons because of the adsorption of ligands can be attributed to the distinct attracting abilities of the interacting ions toward the valence electrons. , Such abilities can be measured by the intrinsic electronegativity of the ligand and thereby provide extra evidence on the ionic nature of the ligand–ZnS(110) bond.…”

Section: Resultsmentioning

confidence: 99%

Chemical Functionalization of ZnS: A Perspective from the Ligand–ZnS Bond Character

et al. 2019

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Chemical functionalization of metal sulfides plays a critical role in many fields such as materials science and froth flotation. The commonly used thiol-bearing functionalized ligands are generally considered to bind with metal sulfides covalently, and the computational binding energy is widely used to evaluate the functionality of the ligands toward metal sulfides. Herein, we studied the surface chemistry of the model ZnS and its binding with typical S-and Oterminated ligands using density functional theory calculations with an emphasis on the resulting bond character. Surprisingly, it was found that the ligand− ZnS(110) bond is essentially ionic with limited covalency. This very fundamental finding was further extended to the hydrophobization of ZnS in the context of froth flotation and rationalized the previously unresolved phenomenon that the higher the ligand−ZnS(110) binding strength, the lower the hydrophobic functionality of the ligand toward ZnS. Meanwhile, instead of the binding energy, the electronegativity of the ligand was identified as an effective computational descriptor that can accurately predict the relative hydrophobic functionality of the ligand toward ZnS. This work, therefore, further advanced our understanding of the intrinsic ligand−metal sulfide binding mechanism and highlighted the importance of computational parameters, beyond the binding energy, in guiding the first principles design of ligands with enhanced functionalities or optimizing relevant industrial processes.

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A Quantitative Theory of the Character of Chemical Bonding in Binary Compounds

Cited by 8 publications

References 1 publication

A New Scale of Electronegativity Based on Electrophilicity Index

A New Scale of Electronegativity Based on Electrophilicity Index

Influence of fluorine on thermal properties of lead oxyfluoride glass

Chemical Functionalization of ZnS: A Perspective from the Ligand–ZnS Bond Character

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