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Relevant bibliographies by topics / Chemical reactivity descriptors

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Academic literature on the topic 'Chemical reactivity descriptors'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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Journal articles on the topic "Chemical reactivity descriptors"

1

Tandon, Hiteshi, Poonam Yadav, Tanmoy Chakraborty, and Vandana Suhag. "Can chemical reactivity descriptors explain catalytic reactivity?" Journal of Organometallic Chemistry 960 (February 2022): 122229. http://dx.doi.org/10.1016/j.jorganchem.2021.122229.

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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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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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4

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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6

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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7

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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Spirtovic-Halilovic, Selma, Mirsada Salihovic, Hurija Dzudzevic-Cancar, et al. "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety." Journal of the Serbian Chemical Society 79, no. 4 (2014): 435–43. http://dx.doi.org/10.2298/jsc130628077s.

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In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activit

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9

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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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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Dissertations / Theses on the topic "Chemical reactivity descriptors"

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Chandrakumar, K. R. S. "Theoretical studies on some aspects of chemical reactivity using density based descriptors." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2002. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2607.

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Tanwar, A. "Density based reactivity descriptors: relation to molecular properties and the strength of chemical interactions." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2006. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2522.

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Matito, i. Gras Eduard. "Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity." Doctoral thesis, Universitat de Girona, 2006. http://hdl.handle.net/10803/7940.

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En la literatura sobre mecànica quàntica és freqüent trobar descriptors basats en la densitat de parells o la densitat electrònica, amb un èxit divers segons les aplicacions que atenyin. Per tal de que tingui sentit químic un descriptor ha de donar la definició d'un àtom en una molècula, o ésser capaç d'identificar regions de l'espai molecular associades amb algun concepte químic (com pot ser un parell solitari o zona d'enllaç, entre d'altres). En aquesta línia, s'han proposat diversos esquemes de partició: la teoria d'àtoms en molècules (AIM), la funció de localització electrònica (ELF), les

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Gomes, baltazar alves Gabriel. "The Wide Extent of Reactivity Descriptors Applicability : From Chemical Pathway Predictor to Charge Transference and Transport Description." Electronic Thesis or Diss., Pau, 2025. http://www.theses.fr/2025PAUU3017.

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L’utilisation d’outils computationnels en sciences des matériaux constitue un domaine établi, la théorie de la fonctionnelle de la densité (DFT) s’étant imposée depuis près de cinquante ans comme un fondement de la physique de l’état solide. L’évolution des technologies numériques a permis un accroissement notable de la précision et de la fiabilité des méthodes de simulation, au prix cependant d’un coût computationnel et énergétique croissant. Dans ce contexte, l’emploi de descripteurs de réactivité s’avère particulièrement pertinent : ces outils, à la fois simples sur les plans théorique et n

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Halldin, Stenlid Joakim. "Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion." Doctoral thesis, KTH, Tillämpad fysikalisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-213028.

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The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. The thesis also covers the study of corrosion of copper-based materials. The latter is motivated by the proposed use of copper as encapsulating material for spent nuclear fuel in Sweden. In close collaboration with experimental groups, state-of-the-art computational methods were employed for the study of

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"Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity." Universitat de Girona, 2006. http://www.tesisenxarxa.net/TDX-1004106-130623/.

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Book chapters on the topic "Chemical reactivity descriptors"

1

Labet, Vanessa, Christophe Morell, Vincent Tognetti, et al. "Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors." In Topics in Heterocyclic Chemistry. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-45149-2_2.

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2

Tawa, Gregory J., and Lawrence R. Pratt. "Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water." In Structure and Reactivity in Aqueous Solution. American Chemical Society, 1994. http://dx.doi.org/10.1021/bk-1994-0568.ch005.

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3

Alfarra, Rami, Urs Baltensperger, David M. Bell, et al. "Preparation of the Experiment: Addition of Particles." In A Practical Guide to Atmospheric Simulation Chambers. Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-22277-1_5.

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AbstractAtmospheric simulation chambers are often utilized to study the physical properties and chemical reactivity of particles suspended in air. In this chapter, the various approaches employed for the addition of particles to simulation chambers are described in detail. Procedures for the generation of monodispersed seed aerosols, mineral dust, soot particles and bioaerosols are all presented using illustrative examples from chamber experiments. Technical descriptions of the methods used for the addition of whole emissions (gases and particles) from real-world sources such as wood-burning s

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4

Verhaar, Henk J. M., Arno Goffin, Emiel Rorije, and Joop L. M. Hermens. "Modelling the aquatic toxicity of reactive organic chemicals: Finding descriptors for SN2 reactivity." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_68.

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Pino-Rios, Ricardo, Osvaldo Yañez, Diego Inostroza, Rodrigo Báez-Grez, Carlos Cárdenas, and William Tiznado. "Structure prediction using reactivity descriptors." In Chemical Reactivity. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-32-390259-5.00023-8.

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Flores-Moreno, R., J. A. Flores-Ramos, J. Valdez-Ruvalcaba, and P. D. Astudillo-Sánchez. "Analytic calculation of Fukui functions and related reactivity descriptors." In Chemical Reactivity. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-32-390257-1.00022-x.

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Grillo, Igor Barden, Gabriel Aires Urquiza-Carvalho, and Gerd Bruno Rocha. "Quantum chemical descriptors as a modeling framework for large biological structures." In Chemical Reactivity. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-32-390259-5.00009-3.

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8

"Fukui Function and Local Softness as Reactivity Descriptors." In Chemical Reactivity Theory. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442-16.

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Chandra, Asit, and Minh Tho Nguyen. "Fukui Function and Local Softness as Reactivity Descriptors." In Chemical Reactivity Theory. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442.ch12.

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Nalewajski, Roman F. "Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors." In Chemical Reactivity. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-32-390259-5.00018-4.

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Conference papers on the topic "Chemical reactivity descriptors"

1

Harris, C. B., J. K. Brown, M. E. Paige, D. E. Smith, and D. J. Russell. "Ultrafast Studies Designed to Test the Fundamental Statistical Assumptions Underlying Chemical Reactivity in Liquids." In International Conference on Ultrafast Phenomena. Optica Publishing Group, 1986. http://dx.doi.org/10.1364/up.1986.tha2.

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Stochastic theories based on the Langevin or Fokker-Planck equations for describing chemical reactions break down when fluctuations associated with collisions no longer look completely random. This occurs on the picosecond or femtosecond timescale, and consequently, new general dynamical theories for explaining fundamental processes in chemical reactions are needed for ultrafast timescales. The breakdown of stochastic descriptions will be illustrated experimentally and several alternative theoretical approaches for ultrafast phenomena will be discussed.

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