Relevant bibliographies by topics / Global reactivity descriptors

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Academic literature on the topic 'Global reactivity descriptors'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Global reactivity descriptors"

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Duca, Gheorghe, and Natalia Bolocan. "Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT." Revista de Chimie 72, no. 4 (2021): 162–74. http://dx.doi.org/10.37358/rc.21.4.8465.

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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 activ
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KONE, Mamadou Guy-Richard, Georges Stéphane DEMBELE, Bafétigué OUATTARA, Adama NIARE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." Der Pharma Chemica 15, no. 2 (2023): 10. https://doi.org/10.5281/zenodo.13318790.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t
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Mamadou, Guy-Richard KONE, and Stéphane DEMBELE Georges. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." DER PHARMA CHEMICA 15, no. 2 (2023): 10. https://doi.org/10.4172/0975-413X.15.2.1-10.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t
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KONE, Mamadou Guy-Richard, Georges Stéphane DEMBELE, Bafétigué OUATTARA, Adama NIARE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." Der Pharma Chemica 15, no. 2 (2023): 10. https://doi.org/10.5281/zenodo.10934660.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t
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KONÉ, Mamadou Guy-Richard, Affoué Lucie BÉDÉ, Bafétigué OUATTARA, Georges Stéphane DEMBÉLÉ, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches." Journal of Drug Delivery and Therapeutics 13, no. 10 (2023): 46–53. http://dx.doi.org/10.22270/jddt.v13i10.5970.

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This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level of calculation. It involved a series of five (05) Benzimidazolyl-Chalcone (BZC) and allowed the prediction of the chemical reactivity of these compounds. The DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, energy, electronic chemical potential and electrophilicity) were examined to predict the relative stability and reactivity of BZCs. Thus BZC-4 which has a boundary orbital energy gap of ΔEgap = 3.650 eV is the most pol
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6

Mendoza-Huizar, Luis. "Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function." Journal of the Serbian Chemical Society 80, no. 6 (2015): 767–77. http://dx.doi.org/10.2298/jsc141224008m.

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We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the aminocyclopyrachlor reactivity. Local reactivity was evaluated through the Fukui function. Our results suggest that the cationic and dipolar forms of aminocyclopyrachlor exhibit similar global reactivity and they are susceptible to deamination and decarboxylation. Also, the opening of the r
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7

Ramirez-Balderrama, Kathy, Erasmo Orrantia-Borunda, and Norma Flores-Holguin. "Calculation of global and local reactivity descriptors of carbodiimides, a DFT study." Journal of Theoretical and Computational Chemistry 16, no. 03 (2017): 1750019. http://dx.doi.org/10.1142/s0219633617500195.

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Carbodiimides have been widely used for different purposes, such as an intermediary to form peptides bonds and esters, which have generated industrial, organic and biological applications. Diisoproylcarbodiimide (DIC), (3-(dimethylamino) propyl)ethylcarbodiimide (EDC) and N,N′-dicyclohexylcarbodiimide (DCC) are the most common carbodiimides, however, there exist other carbodiimides that are not normally used. Twelve carbodiimides including the above mentioned were chosen to study their chemical reactivity as well as their nucleophilic and electrophilic attack sites. Geometry optimization in ga
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Farmanzadeh, Davood, and Hamid Rezainejad. "Theoretical study ofFeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors." Journal of Theoretical and Computational Chemistry 14, no. 04 (2015): 1550026. http://dx.doi.org/10.1142/s0219633615500261.

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In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly rela
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Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin." Molecules 24, no. 6 (2019): 1115. http://dx.doi.org/10.3390/molecules24061115.

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This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions betwee
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Dulla, Habte. "The Effect of Global and Local Chemical Reactivity Descriptors in the Determination of Properties of Transition Metal Clusters." SINET: Ethiopian Journal of Science 46, no. 3 (2024): 296–305. http://dx.doi.org/10.4314/sinet.v46i3.6.

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Recently, research on material properties has got lots of attention because of their promising technological applications. In this paper, the author’s focus is on the global and local chemical reactivity descriptors of some transition metal clusters. In addition, the author also include findings of chemical properties with reactivity descriptors. Furthermore, according to Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, the author introduce electronegativity and the theory of hardness and softness for further investigation
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Book chapters on the topic "Global reactivity descriptors"

1

Pan, Sudip, Ashutosh Kumar Gupta, Venkatesan Subramanian, and Pratim K. Chattaraj. "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors." In Pharmaceutical Sciences. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-1762-7.ch058.

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Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descripto
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2

Pan, Sudip, Ashutosh Gupta, Venkatesan Subramanian, and Pratim K. Chattaraj. "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors." In Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. IGI Global, 2015. http://dx.doi.org/10.4018/978-1-4666-8136-1.ch004.

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Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descripto
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3

"On the Use of Quantitative Structure Activity Relationships (QSAR) and Global Reactivity Descriptors to Study the Biological Activities of Polychlorinated Biphenyls (PCBs)." In Chemometrics Applications and Research. Apple Academic Press, 2016. http://dx.doi.org/10.1201/b19853-15.

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4

Tiwari, Nikita, Lubna Jamal, and Anil Mishra. "Virtual Screening of Phytochemicals in Search of a Potential Drug Candidate for COVID-19: DFT Study and Molecular Docking." In COVID-19: Origin, Impact and Management (Part 2). BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815165944123010012.

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The global health pandemic due to COVID-19 caused by SARS-CoV-2, affected and changed the world’s condition drastically. Herein, we evaluated the bioactivity of some phytochemicals as inhibitors against SARS-CoV-2 M provirus (6LU7) using computational models. We reported the optimization of phytochemicals employing density functional theory (DFT) with B3LYP/6-311G+(d,p) level theory. DFT calculations were employed to determine the free energy, dipole moment as well as chemical reactivity descriptors. Molecular docking has been performed against the SARS-CoV-2 M provirus to search the binding a
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