Bond dissociation energies from a new electronegativity scale

Noorizadeh, Siamak; Shakerzadeh, Ehsan

doi:10.1016/j.molstruc.2008.10.026

Cited by 22 publications

(6 citation statements)

References 24 publications

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“…The strength of the intramolecular chemical bonds is closely related to the stability of the material. [ 33 ] A certain amount of energy is needed when the chemical bond breaks, therefore, the higher the bond energy contributes to the higher chemical stability of the molecular. [ 34 ] Generally speaking, the bond with a bond energy of 110–130 kcal mol −1 is considered as a high‐strength bond, which is not easy to break and has a high thermal resistance.…”

Section: Resultsmentioning

confidence: 99%

Novel Thermotolerant and Flexible Polyimide Aerogel Separator Achieving Advanced Lithium‐Ion Batteries

Deng

Pan

Zhang

et al. 2021

Adv Funct Materials

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Separators are vital parts of all lithium-ion batteries (LIBs), and they play a critical role in their thermal safety and electrochemical performance. Considering the low thermal stability and inferior electrolyte wettability of commercial polyolefin membranes, in this study, a novel thermotolerant polyimide aerogel (PIA) separator is designed. This is the first report on the use of chemically cross-linked PIA separators for LIBs. The outstanding porosity (78.35%) and electrolyte absorption (321.66%) of PIA separators contribute to the low internal resistance and outstanding electrochemical performance of LIBs, which can retain a high specific capacity of 118 mAh g −1 after 1000 cycles at a current density of 1 C. In addition, The LiFePO 4 |Li metal batteries with PIA separators are extremely stable at 90 °C (>300 cycles), and maintain stability even at 120 °C. More importantly, for pouch batteries, PIA separators result in higher thermal runaway temperatures compared with Celgard separators. In this paper, the pyrolysis mechanism and thermodynamic process of PIA separators are clarified by DFT calculations and in situ synchrotron vacuum UV photoionization mass spectrometry experiments.

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Section: Resultsmentioning

confidence: 99%

Novel Thermotolerant and Flexible Polyimide Aerogel Separator Achieving Advanced Lithium‐Ion Batteries

Deng

Pan

Zhang

et al. 2021

Adv Funct Materials

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“…In this context, they showed that if the first (chemical potential) and second (hardness) derivatives of the energy with respect to the number of electrons are determined starting from a Morse like function for the energy in terms of the number of electrons, one obtains values for the electrophilicity that show a rather good correlation with the scale of Pauling, R 2 = 0.979. They also showed that their new scale based on electrophilicity, shows a rather good correlation for calculating bond dissociation energies …”

Section: Theoretical Developmentmentioning

confidence: 96%

“…They also showed that their new scale based on electrophilicity, shows a rather good correlation for calculating bond dissociation energies. 67 An interesting aspect of this identification comes from the fact that if one makes use of the expressions derived by Chattaraj and Ayers 25 for the values of the chemical potential and the chemical hardness of the species AB, once the charge transfer between A and B given by eq 11 has occurred, namely…”

Section: Introductionmentioning

confidence: 99%

Electronegativities of Pauling and Mulliken in Density Functional Theory

Franco‐Pérez

Gázquez

2019

J. Phys. Chem. A

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Electronegativity is a fundamental concept in chemistry that allows one to infer important aspects about the interactions between chemical species. In the present work we make use of the framework provided by the density functional theory of chemical reactivity, to discuss in a unified way the approaches to the concept of electronegativity developed by Pauling and by Mulliken. Our analysis starts by making use of the identification of the electronegativity of Mulliken with the chemical potential of density functional theory, and continues to show that the ionic correction proposed by Pauling can be derived, with certain approximations, from the quadratic smooth interpolation of the energy as a function of the number of electrons in terms of the chemical potentials and the hardnesses of the interacting species, from which one can infer the close qualitative relationship between Pauling's electronegativity and the electrophilicity concept.

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“…Several reactions involving diatomic species have recently sparked new interest in theoretical and experimental studies of diatomic species. [44]. Ray et al [45] derived a model for calculating the internuclear bond distance for diatomic molecules.…”

Section: Applicationmentioning

confidence: 99%

Variation of Atomic Radii as a Function of Pressure: A Theoretical Study

Kumari

Tandon²,

Chakraborty

2023

Preprint

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In the presence of pressure, interesting chemical events can happen, including the synthesis of unexpected compounds and the development of abnormal crystal structures. Often, these events have no logical explanation, and there are no chemical laws or models that can predict them. Research is active in the genesis of chemical events under pressure. Significance of the size of an atom and atomic electronegativity in determining the nature of the chemical reactivity of a species is well known. In this work, we have explored the inverse relationship between electronegativity and radius to compute a set of atomic radii as a function of pressure. In terms of computation of internuclear bond distances of some molecules, the reliability of the newly proposed scale is further analyzed. The results corroborate the experimental trend and justify the significance of pressure in reference to chemical phenomena.

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Bond dissociation energies from a new electronegativity scale

Cited by 22 publications

References 24 publications

Novel Thermotolerant and Flexible Polyimide Aerogel Separator Achieving Advanced Lithium‐Ion Batteries

Novel Thermotolerant and Flexible Polyimide Aerogel Separator Achieving Advanced Lithium‐Ion Batteries

Electronegativities of Pauling and Mulliken in Density Functional Theory

Variation of Atomic Radii as a Function of Pressure: A Theoretical Study

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