Net Electrophilicity

This research work has assessed many Minnesota density functionals to find their molecular structure and electronic properties possessed by SYBR green I (SYBRGI) and ethidium bromide (EtBr) nucleic acid stains. In the determination of the global descriptors that come up from conceptual density functional theory (CDFT), the processes include: Self-Consistent Field Energy Differences (∆SCF) and higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) frontier orbitals energies. Regarding the deduced outcomes for the conceptual DFT indices, many of the descriptors have been adjusted to achieve the "Koopmans in DFT (KID)" process. It has also been shown that the only density functionals that confirm this approximation are the range-separated hybrids (RSH).

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“…In order to compare ω+ with -ω−, the following definition of net electrophilicity has been proposed [28]:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

Glossman‐Mitnik¹,

Fraua²,

Muñoz³

et al. 2017

SDRP-JCCMM

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ABSTRACT:The Minnesota family of density functionals has been assessed for the calcula-tion of the molecular structure and properties of Neohesperidin Dihydrochalcone (NHDC) that can be an interesting sweetener with potential to act as inhibitors of the nonenzimatic glycation of amino acids and proteins, both acting as antioxidant and perhaps as chelating agents for metallic ions, like Cu, Al and Fe. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the "Koopmans' theorem in DFT" approximation have been performed in order to check for the validity of the last procedure and the accuracy of the studied density functionals.

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Net Electrophilicity

Cited by 198 publications

References 25 publications

Validation of the Koopman's Theorem in DFT by Means of the Calculation of the Conceptual DFT Descriptors of Three Fluorescent DNA Staining Dyes

Validation of the Koopman's Theorem in DFT by Means of the Calculation of the Conceptual DFT Descriptors of Three Fluorescent DNA Staining Dyes

Assessment of the Validity of Some Minnesota Density Functionals for the Prediction of the Chemical Reactivity of the SYBR Green I and Ethidium Bromide Nucleic Acid Stains

A Theoretical Study of the Chemical Reactivity of Neohesperidin Dihydrochalcone Through Conceptual DFT Descriptors

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