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Journal articles on the topic 'Chemical reactivity descriptors'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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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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2

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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3

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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5

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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8

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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10

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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11

Martínez-Araya, Jorge Ignacio, Guillermo Salgado-Morán, and Daniel Glossman-Mitnik. "Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT." Journal of Chemistry 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/850297.

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The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. 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 descriptorf(2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.

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12

Frau, Juan, and Daniel Glossman-Mitnik. "Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT." Journal of Chemistry 2018 (July 15, 2018): 1–7. http://dx.doi.org/10.1155/2018/3172412.

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This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane. The preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity

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13

Choho, K., W. Langenaeker, G. Van De Woude, and P. Geerlings. "Reactivity of fullerenes. Quantum-chemical descriptors versus curvature." Journal of Molecular Structure: THEOCHEM 338, no. 1-3 (1995): 293–301. http://dx.doi.org/10.1016/0166-1280(94)04068-4.

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14

Juan, Frau, and Glossman-Mitnik Daniel. "A Comparative Study of the Glycating Power of Simple Carbohydrates in the Maillard Reaction by Means of Conceptual DFT Descriptors." British Journal of Applied Science & Technology 21, no. 1 (2017): 1–12. https://doi.org/10.9734/BJAST/2017/32795.

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This study features an assessment of multiple density functionals in calculating the molecular structures and inherent properties in simple carbohydrates participating in nonenzymatic glycation involving amino acids and proteins in Maillard reactions. Calculations of chemical reactivity descriptors is attained in each molecular system using Conceptual DFT. A cross-sectional comparison of results obtained through ∆SCF procedure is attained to check for accuracy and validity of the density functional in “Koopmans in DFT" (KID) procedure. The Fukui function indices and condensed dual descriptor ∆

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15

Nematollahi, Parisa, Mehdi D. Esrafili, and Amin Bagheri. "Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study." Canadian Journal of Chemistry 94, no. 1 (2016): 105–11. http://dx.doi.org/10.1139/cjc-2015-0334.

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By using density functional theory calculations, the chemical functionalization of finite-sized (5,0) and (6,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) by different carbonyl derivatives –COX (X = H, CH3, OCH3, OH, and NH2) is studied in terms of geometrical and electronic structure properties. Also, the benefits of local reactivity descriptors is studied to characterize the reactive sites of the external surface of the tubes. These local reactivity descriptors include the electrostatic potential VS(r) and average local ionization energy ĪS(r) on the surfaces of these nanotu

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16

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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17

Cárdenas, Carlos, Nataly Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo, and Patricio Fuentealba. "Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential." Journal of Physical Chemistry A 113, no. 30 (2009): 8660–67. http://dx.doi.org/10.1021/jp902792n.

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18

Flores-Holguín, Norma, Joaquín Ortega-Castro, Juan Frau, and Daniel Glossman-Mitnik. "Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs." Marine Drugs 20, no. 2 (2022): 97. http://dx.doi.org/10.3390/md20020097.

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As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has been used for the study of the chemical reactivity and bioactivity properties of the Veraguamides A–G family of marine natural drugs. This protocol results from the estimation of the conceptual density functional theory (CDFT) chemical reactivity descriptors together with several chemoinformatics tools commonly considered within the process of deve

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19

Franco-Pérez, Marco, Carlos-A. Polanco-Ramírez, Paul W. Ayers, José L. Gázquez, and Alberto Vela. "New Fukui, dual and hyper-dual kernels as bond reactivity descriptors." Physical Chemistry Chemical Physics 19, no. 24 (2017): 16095–104. http://dx.doi.org/10.1039/c7cp02613g.

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20

Ou, Yu Heng, and Chia Ming Chang. "A Quantitative Structure-Activity Relationship Study on the Antimalarial Activities of 4-Aminoquinoline, Febrifugine and Artemisinin Compounds." International Journal of Quantitative Structure-Property Relationships 5, no. 1 (2020): 63–79. http://dx.doi.org/10.4018/ijqspr.2020010104.

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Quantum chemical molecular descriptors representing different types of chemical reactivity were employed to investigate the antimalarial activities of 4-aminoquinoline, febrifugine, artemisinin and their derivatives. The quantitative structure-activity relationship results reveal that: (i) the antimalarial activities of 4-aminoquinoline compounds against the chloroquine-sensitive Plasmodium falciparum 3D7 strain are mainly affected by the electron flow and polarization interactions; (ii) The reactivity descriptors for the activities of febrifugine compounds against the chloroquine-resistant Pl

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21

Romanovskaya, Irina, Victor Kuz’min, Olga Oseychuk, Eugeniy Muratov, Anatoliy Artemenko, and Sergei Andronati. "QSPR Analysis of Peroxidase Substrates Reactivity." Chemistry & Chemical Technology 3, no. 4 (2009): 255–61. http://dx.doi.org/10.23939/chcht03.04.255.

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Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS) methods. The electronic parameters of molecules, their lipophylicity, molecular refraction, and form parameters were used as descriptors for molecular structure. The obtained models allow to predict the reactivity of the new phenolic substrates with

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22

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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23

Yu, X. L., Z. D. Tan, and X. Y. Wang. "Prediction of monomer reactivity parameters using quantum chemical descriptors." Journal of Structural Chemistry 53, no. 3 (2012): 443–48. http://dx.doi.org/10.1134/s0022476612030055.

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24

Ouafy, Hayat EL, Mouna Aamor, Mustapha Oubenali, Mohamed Mbarki, Aziz EL Haimouti, and Tarik EL Ouafy. "Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method." Current Chemistry Letters 11, no. 2 (2022): 183–90. http://dx.doi.org/10.5267/j.ccl.2022.2.002.

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The FT-IR spectrum of salicylic acid (SA) was studied in the region 10-4000 cm-1. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), the chemical potential (μ), the chemical hardness (η). Nonlinear optical descriptors (NLO) such as dipole moment (μ), polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ), 3D m

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25

Flores-Holguín, Norma, Joan S. Salas-Leiva, and Daniel Glossman-Mitnik. "Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT." Molecules 28, no. 18 (2023): 6708. http://dx.doi.org/10.3390/molecules28186708.

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Molecules sourced from marine environments hold immense promise for the development of novel therapeutic drugs, owing to their distinctive chemical compositions and valuable medicinal attributes. Notably, Talarolide A and Talaropeptides A–D have gained recent attention as potential candidates for pharmaceutical applications. This study aims to explore the chemical reactivity of Talarolide A and Talaropeptides A–D through the application of molecular modeling and computational chemistry techniques, specifically employing Conceptual Density Functional Theory (CDFT). By investigating their chemic

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26

Daniel, Glossman-Mitnik. "An Alternative Approach to Computational Peptidology Based on Conceptual DFT and Empirical Bioactivity Scores." Medicinal Chemistry 9, no. 3 (2019): 4. https://doi.org/10.4172/2161-0444.1000530.

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This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based

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27

Franco-Pérez, Marco, Paul W. Ayers, José L. Gázquez, and Alberto Vela. "Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory." Physical Chemistry Chemical Physics 19, no. 21 (2017): 13687–95. http://dx.doi.org/10.1039/c7cp00692f.

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28

Roman F, Nalewajski. "On population-space description of chemical reactivity." Open Journal of Chemistry 10, no. 1 (2024): 047–57. http://dx.doi.org/10.17352/ojc.000039.

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The electron-population degrees-of-freedom of donor-acceptor systems are reexamined and alternative simple models of charge-transfer reactivity are discussed in the substrate and atomic resolutions. The in situ differential descriptors of the polarized subsystems are emphasized and alternative energy profiles in interactions between hard and soft acidic and basic reactants are used to investigate the process representative activation and reaction energies. The intersecting-state model of such acid-base (AB) systems is explored, its predictions of the reaction transition-state complex and its p

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29

Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs." Molecules 24, no. 18 (2019): 3312. http://dx.doi.org/10.3390/molecules24183312.

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A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicte

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30

Ciocirlan, Oana, Eleonora-Mihaela Ungureanu, Alina-Alexandra Vasile (Corbei), and Amalia Stefaniu. "Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen– or Furan–Vinyl–Pyridine." Symmetry 14, no. 2 (2022): 354. http://dx.doi.org/10.3390/sym14020354.

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In this paper, azulenes substituted with thiophen– or furan–vinyl–pyridine are reported as heavy metal ligands in systems based on chemically modified electrodes. We undertook a computational study of their structures using density functional theory (DFT). Based on these computations, we obtained properties and key molecular descriptors related to chemical reactivity and electrochemical behavior. We investigated the correlation between some quantum parameters associated with the chemical reactivity and the complexing properties of the modified electrodes based on these ligands. The best correl

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31

Morales-Bayuelo, Alejandro, Rosa Baldiris, and Ricardo Vivas-Reyes. "Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)." Journal of Theoretical Chemistry 2013 (December 23, 2013): 1–13. http://dx.doi.org/10.1155/2013/768185.

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Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer's disease treatment (AD). This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these molecules with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamine oxidase (MAO) A and B. The Topogeometrical Superposition Algorithm to handle flexible molec

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32

Joshi, Bhawani Datta. "Chemical Reactivity, Dipole Moment and First Hyperpolarizability of Aristolochic Acid I." Journal of Institute of Science and Technology 21, no. 1 (2016): 1–9. http://dx.doi.org/10.3126/jist.v21i1.16030.

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Aristolochic acids (AAs) have been used in the treatment of oedema in Chinese herb medicine since long ago. In this paper, molecular electrostatic potential, chemical reactivity and non linear optical properties of aristolochic acid I (AA I) have been analyzed using density functional theory employing 6-311++G(d,p) basis set. The chemical reactivity of the molecule has been explained with the help of chemical reactivity descriptors, molar refractivity and the molecular electrostatic potential surface (ESP). The calculated dipole moment and first order hyperpolarizability show that the molecule

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33

Ehouman, Ahissandonatien, Adjoumanirodrigue Kouakou, Fatogoma Diarrassouba, Hakim Abdel Aziz Ouattara, and Paulin Marius Niamien. "Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)." Oriental Journal Of Chemistry 37, no. 4 (2021): 805–12. http://dx.doi.org/10.13005/ojc/370406.

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Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is

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34

Sharma, Pratibha, Ashok Kumar, Vinita Sahu, and Jitendra Singh. "Frontier orbital interactions in the hetero Diels–Alder cycloaddition of diazadienes." Canadian Journal of Chemistry 86, no. 5 (2008): 384–94. http://dx.doi.org/10.1139/v08-035.

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This work deals with the molecular orbital calculation studies performed on different diazadienes to assess their reactivity pattern. The interaction of these diazadienes with various electron-poor and electron-rich dienophiles leads to the formation of diazines and tetrazines as the cycloadducts. The results from frontier orbital interactions were used to rationalize the reactivity and predictability of NDAC and IEDDAC reaction pathways. Correlation studies were also performed to predict reactivity sequence using a number of electronic descriptors, such as electrophilicity index (ω), chemical

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35

Fei, Jiangchi, Qiming Mao, Lu Peng, Tiantian Ye, Yuan Yang, and Shuang Luo. "The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds." Molecules 23, no. 11 (2018): 2935. http://dx.doi.org/10.3390/molecules23112935.

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Quantum chemical descriptors and empirical parameters are two different types of chemical parameters that play the fundamental roles in chemical reactivity and model development. However, previous studies have lacked detail regarding the relationship between quantum chemical descriptors and empirical constants. We selected polychlorinated biphenyls (PCBs) as an object to investigate the intrinsic correlation between 16 quantum chemical descriptors and Hammett constants. The results exhibited extremely high linearity for ∑ σ o , m , p + with Qxx/yy/zz, α and EHOMO based on the meta-position gro

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36

Talmaciu, Mona Maria, Ede Bodoki, and Radu Oprean. "Global chemical reactivity parameters for several chiral beta-blockers from Density Functional Theory Viewpoint." Medicine and Pharmacy Reports 89, no. 4 (2016): 513–18. http://dx.doi.org/10.15386/cjmed-610.

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Background and aim. Beta-adrenergic antagonists have been established as first line treatment in the medical management of hypertension, acute coronary syndrome and other cardiovascular diseases, as well as for the prevention of initial episodes of gastrointestinal bleeding in patients with cirrhosis and esophageal varices, glaucoma, and have recently become the main form of treatment of infantile hemangiomas.The aim of the present study is to calculate for 14 beta-blockers several quantum chemical descriptors in order to interpret various molecular properties such as electronic structure, con

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37

Yadav, S., A. Khare, K. K. Yadav, P. C. Maurya, A. K. Singh, and A. Kumar. "Structure, Vibrational Analysis and Chemical Reactivity Descriptors of 4-Bromo-3-(Methoxymethoxy) Benzoic Acid: A DFT Study." Journal of Scientific Research 14, no. 1 (2022): 79–89. http://dx.doi.org/10.3329/jsr.v14i1.53339.

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In this study, the structure and various molecular parameters of 4-bromo-3-(methoxymethoxy) benzoic acid are determined at the B3LYP/6-311++G(d,p) level of theory. Present study provides comparision and discussion of calculated and experimental optimized parameters. The values of descriptors such as ionization energy, hardness, electrophilicity, condensed Fukui function and energy were determined to predict the reactivity of 4-bromo-3-(methoxymethoxy) benzoic acid. The influence of the solvent on reactivity parameters has been studied adopting the PCM model. The analysis shows that solvation a

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38

Pandey, Sarvesh Kumar, Mohammad Faheem Khan, Shikha Awasthi, Reetu Sangwan, and Sudha Jain. "A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid." Australian Journal of Chemistry 70, no. 3 (2017): 328. http://dx.doi.org/10.1071/ch16406.

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The topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory. To identify, characterize, and quantify efficiently, the non-covalent interactions of the atoms in the molecules have been investigated quantitatively using Bader's quantum theory of atoms-in-molecules (QTAIM) technique. The bond path is shown to persist for a range of weak H···H as well as C···H internuclear distances (in the range of

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Morales-Bayuelo, Alejandro, Verónica Valdiris, and Ricardo Vivas-Reyes. "Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory." Journal of Theoretical Chemistry 2014 (April 16, 2014): 1–13. http://dx.doi.org/10.1155/2014/624891.

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Molecular Quantum Similarity (MQS) descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines compounds used for Parkinson’s disease (PD) treatment. The quantification of the steric and electronic effects was shown through scales of quantitative convergence; such scales allow us to establish a methodology to quantify the similarity from the local chemical reactivity (Fukui Functions) point of view. This procedure provides new considerations in the local reactivity of the A2A Adenosine

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Lee, Anita S., and John R. Kitchin. "Chemical and Molecular Descriptors for the Reactivity of Amines with CO2." Industrial & Engineering Chemistry Research 51, no. 42 (2012): 13609–18. http://dx.doi.org/10.1021/ie301419q.

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Islam, Naimul, Mohammad H. O. Roshid та Md Lutfor Rahaman. "Chemical Reactivity Descriptors and Molecular Docking Studies of Octyl 6-O-hexanoyl-β-D-glucopyranosides". Journal of Applied Science & Process Engineering 8, № 2 (2021): 903–12. http://dx.doi.org/10.33736/jaspe.3727.2021.

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The present study describes different chemical reactivity predictions of 6-O-hexanoylation of octyl β-D-glucopyranosides prepared from octyl β-D-glucopyranoside (OBG). Also, molecular docking of the OBGs was conducted against SARS-CoV-2 main protease (6LU7), urate oxidase (Aspergillus flavus; 1R51) and glucoamylase (Aspergillus niger; 1KUL). DFT optimization indicated that glucoside 1 and its ester derivatives 2-7 exist in 4C1 conformation with C1 symmetry. Interestingly, the addition of ester group(s) decreased the HOMO-LUMO gap (Δԑ) of glucosides indicating their good chemical reactivities,

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Morales-Bayuelo, Alejandro, and Ricardo Vivas-Reyes. "Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory." Journal of Quantum Chemistry 2014 (February 19, 2014): 1–12. http://dx.doi.org/10.1155/2014/850163.

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We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the haloge

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Srivastava, Ambrish Kumar, and Neeraj Misra. "A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides." Canadian Journal of Chemistry 92, no. 3 (2014): 234–39. http://dx.doi.org/10.1139/cjc-2013-0335.

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We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss the coordination ability of molecules and various global reactivity descriptors are calculated to compare their chemical reactivity. Biological activities of all three molecules are also evaluated. We find that the present molecules show potential coordination ability and their chemical reactivity varies with the position of substitution. We also notice that all three molecules show remarkable biolog

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Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide." Journal of Chemistry 2021 (September 3, 2021): 1–11. http://dx.doi.org/10.1155/2021/2989611.

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Alternaramide is a cyclic pentadepsipeptide isolated from marine sources that has been shown to present weak antibiotic activity against Bacillus subtilis and Staphylococcus aureus as well as inhibitory effects on inflammatory mediator expressions. Thus, this work reports the results of a computational study of the chemical reactivity and bioactivity properties of this cyclopentadepsipeptide considering a CDFT-based computational peptidology (CDFT-CP) methodology that results from the combination of the chemical reactivity descriptors that arise from conceptual density functional theory (CDFT)

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Gao, Wei, and Muhammad Kamran Siddiqui. "Molecular Descriptors of Nanotube, Oxide, Silicate, and Triangulene Networks." Journal of Chemistry 2017 (2017): 1–10. http://dx.doi.org/10.1155/2017/6540754.

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A topological index is a real number associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity, or biological activity. The concept of hyper Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials was established in chemical graph theory based on vertex degrees. It is reported that these indices are useful in the study of anti-inflammatory activities of certain chemical networks. In this paper, we study carbon nanotube networks which are motivated by molecular structure of

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Somesh Kumar Saxena, Somesh Kumar Saxena. "QSAR and docking study: A review." International journal of therapeutic innovation 3, no. 2 (2025): 01–05. https://doi.org/10.55522/ijti.v3i2.0107.

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Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) to the potency of the response variable(Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable. In QSAR modeling, the predictors consist of physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable could be a biological activity

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Jorner, Kjell. "Putting Chemical Knowledge to Work in Machine Learning for Reactivity." CHIMIA 77, no. 1/2 (2023): 22. http://dx.doi.org/10.2533/chimia.2023.22.

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Machine learning has been used to study chemical reactivity for a long time in fields such as physical organic chemistry, chemometrics and cheminformatics. Recent advances in computer science have resulted in deep neural networks that can learn directly from the molecular structure. Neural networks are a good choice when large amounts of data are available. However, many datasets in chemistry are small, and models utilizing chemical knowledge are required for good performance. Adding chemical knowledge can be achieved either by adding more information about the molecules or by adjusting the mo

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Chang, Len, and Chia Ming Chang. "A QSAR Study on the Persistence of Fungicides in the Environment." International Journal of Quantitative Structure-Property Relationships 4, no. 2 (2019): 100–116. http://dx.doi.org/10.4018/ijqspr.2019040105.

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The main purpose of this article is to investigate the persistence of fungicides in the environment. QSAR models using four types of reactivity descriptors were constructed to predict the degradation rate constants and examine chemical interactions, to further assess and classify the environmental risks of fungicides. Two major findings emerged. First, the model results show that the degradation in surface water of fungicides is mainly affected by the polarization. The maximum nucleophilic condensed local softness is the most important descriptor. Second, both polarization and chemical potenti

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Elshakre, Mohamed E., Mahmoud A. Noamaan, Hussein Moustafa, and Haider Butt. "Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II." International Journal of Molecular Sciences 21, no. 4 (2020): 1253. http://dx.doi.org/10.3390/ijms21041253.

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In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based indenopyridopyrimidine (TUDHIPP) derivatives. Reactivity descriptors of this system, including chemical potential (µ), chemical hardness (η), electrophilicity (ω), condensed Fukui function and dual descriptors are calculated at B3LYP/6-311++ G (d,p) to identify reactivity changes of these molecules in both gas and aqueous phases. We determined the molecular ele

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Nalewajski, Roman F. "Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective." Applied Sciences 9, no. 6 (2019): 1262. http://dx.doi.org/10.3390/app9061262.

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Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy component, which also determines the overall gradient information. Continuities of molecular probability and current distributions, reflecting the modulus and phase components of molecular wavefunctions, respectively, are summarized. Resultant measures of the entropy/information descriptors of electronic states, combining the classical (probability)

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