Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT

Duca, Gheorghe; Bolocan, Natalia

Gheorghe Duca, Natalia Bolocan

Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT

Abstract:

The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The validity of “Koopmans’ theorem in DFT” (KID) has been assessed by a comparison between the global descriptors (electronegativity, total hardness, and global electrophilicity) calculated through vertical energy values and those arising from the HOMO and LUMO values. These results suggest that the KID procedure is valid and may be used, in conjunction with the B3LYP/3-611G(d, p) level of theory in further studies of related compounds in the aqueous medium. The active sites for nucleophilic and electrophilic attacks have been identified and verified using the local reactivity descriptors: the dual descriptor, the electrophilic and nucleophilic Parr functions, the local reactivity difference index Rk and MEP maps. Obtained results suggest that the antioxidant/antiradical power of investigated compounds may be explained by the highest ambiphilic activation of the oxygen atoms of the hydroxyl groups in the ene-diol moiety.

Keywords:
dihydroxyfumaric acid; conceptual DFT; Koopmans’ theorem in DFT; ambiphilic reactivity

Issue: 2021, Volume 72, Issue 4

Pages: 162-174

Publication date: 2021/10/29

https://doi.org/10.37358/RC.21.4.8465

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
DUCA, G., BOLOCAN, N., Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT, Rev. Chim., 72(4), 2021, 162-174.

Vancouver
Duca G, Bolocan N. Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT. Rev. Chim.[internet]. 2021 Apr;72(4):162-174. Available from: https://doi.org/10.37358/RC.21.4.8465

APA 6th edition
Duca, G., Bolocan, N. (2021). Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT. Revista de Chimie, 72(4), 162-174. https://doi.org/10.37358/RC.21.4.8465

Harvard
Duca, G., Bolocan, N. (2021). 'Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT', Revista de Chimie, 72(4), pp. 162-174. https://doi.org/10.37358/RC.21.4.8465

IEEE
G. Duca, N. Bolocan, "Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT". Revista de Chimie, vol. 72, no. 4, pp. 162-174, 2021. [online]. https://doi.org/10.37358/RC.21.4.8465

Text
Gheorghe Duca, Natalia Bolocan,
Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT,
Revista de Chimie,
Volume 72, Issue 4,
2021,
Pages 162-174,
ISSN 2668-8212,
https://doi.org/10.37358/RC.21.4.8465.
(https://revistadechimie.ro/Articles.asp?ID=8465)
Keywords: dihydroxyfumaric acid; conceptual DFT; Koopmans’ theorem in DFT; ambiphilic reactivity

RIS
TY - JOUR
T1 - Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT
A1 - Duca, Gheorghe
A2 - Bolocan, Natalia
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2021
VL - 72
IS - 4
SP - 162
EP - 174
UR - https://doi.org/10.37358/RC.21.4.8465
KW - dihydroxyfumaric acid
KW - conceptual DFT
KW - Koopmans’ theorem in DFT
KW - ambiphilic reactivity
ER -

BibTex
@article{RevCh2021P162,
author = {Duca Gheorghe and Bolocan Natalia},
title = {Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT},
journal = {Revista de Chimie},
volume = {72},
number = {4},
pages = {162-174},
year = {2021},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.21.4.8465},
url = {https://revistadechimie.ro/Articles.asp?ID=8465}
}

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