Intramolecular proton transfer in the isomerization of hydroxyacetone: Characterization based on reaction force analysis and the bond fragility spectrum

Joseph, Huiet; Derricotte, Wallace D.

doi:10.1002/qua.26269

Cited by 3 publications

(2 citation statements)

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“…This has motivated the goal of this present work: presenting the unambiguous measure of the recognized potential reactivity indexthe local softness, global softness (inverse hardness), and consequently the Fukui function. The necessary theoretical analysis has been based on the results of monitoring atoms in reacting molecular systems by the reaction fragility method, the practical tool for describing both the reactivity and mechanism of the chemical reaction. − It is successfully applicable to various types of chemical processes; however, for obtaining the mechanism of the chemical reaction with the reaction fragility method, one needs to actually perform the IRC calculation of a reaction path. Results of the method are parallel to those by Kraka who studied normal mode evolution along the reaction path …”

Section: Introductionmentioning

confidence: 99%

From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function

et al. 2022

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Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation. Our recently derived density gradient theorem and the principle of nearsightedness of the electronic matter have been instrumental in obtaining the original, albeit approximate, result on the local softness of an atom. By integration of the local softness s(r), we obtain the global softness S and the Fukui function f(r) = s(r)/S. Local and global softness values have also been calculated analytically for the basic hydrogenic orbitals; the general relation to the atomic number S = σZ –2 has been demonstrated, with constants σ characteristic for each orbital type. Global hardness η = 1/S calculated for atoms and ions has been favorably tested against its conventional measure given by the finite difference approximation: (I – A). Calculated test results for atoms and ions in rows 1–4 of the periodic table have been presented.

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Section: Introductionmentioning

confidence: 99%

From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function

et al. 2022

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“…The reaction force analysis and the bond fragility spectrum are used to investigate the synchronous/asynchronous nature of the concerted intramolecular proton transfers involved. [6] An article from the Shields group explores the idea that the polymerization of amino acids to make peptides could have occurred in the prebiotic atmosphere. The dimerization of glycine is the simplest oligomerization of amino acids and plays an important role in biology.…”

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confidence: 99%

Special issue on MERCURY

2020

Int J of Quantum Chemistry

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This special issue of the International Journal of Quantum Chemistry features 12 articles by 16 faculty who are part of the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY). This collection features six research articles, two reviews, a tutorial review, and three perspectives. The MERCURY faculty run undergraduate research programs, and most MERCURY faculty work at predominately undergraduate institutions (PUIs). Life at a PUI involves a heavy teaching load and no PhD graduate students. Thus, the MERCURY faculty must learn to use their time wisely and usually devote 10 weeks in the summer where their students can be full-time researchers without distractions. The MERCURY consortium, established in 2000, has contributed greatly to the scientific development of faculty and undergraduates. The MERCURY faculty peer review publication rate from 2001 to 2019 of 1.7 papers/faculty/year is 3.4 times the rate of physical science faculty at PUIs. We have worked with over 1000 students on research projects since 2001, and 75% of our undergraduate research students have been underrepresented in chemistry, either female or students of color. Approximately half of our alumni attend graduate school for the purpose of obtaining advanced degrees in STEM fields, and two-thirds are female and/or students of color. We have had more than 1600 attendees at the 18 MERCURY conferences, including 111 invited speakers, 61 of whom have been female and/or faculty of color. In this paper, the research accomplishments, transformational outcomes, and scientific productivity of the MERCURY faculty are highlighted. The outstanding science of the 38 faculty in the consortium as of January 2020 are highlighted. [1]

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Reaction Electronic Flux

Rincón¹,

Torres²

2022

Conceptual Density Functional Theory

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Intramolecular proton transfer in the isomerization of hydroxyacetone: Characterization based on reaction force analysis and the bond fragility spectrum

Cited by 3 publications

References 121 publications

From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function

From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function

Special issue on MERCURY

Reaction Electronic Flux

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