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Journal articles on the topic 'Fukui indices'

Author: Grafiati

Published: 28 May 2022

Last updated: 30 July 2025

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1

Rahmouni, Ali, Moufida Touhami, and Tahar Benaissa. "Fukui Indices as QSAR Model Descriptors." International Journal of Chemoinformatics and Chemical Engineering 6, no. 2 (2017): 31–44. http://dx.doi.org/10.4018/ijcce.2017070103.

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This article describes the Quantitative structure–activity relationship models of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine inhibition of the human immunodeficiency virus (HIV-1) reverse transcriptase (RT) was developed using the multi linear regressions method. These studies were performed using 60 compounds with the help of quantum descriptors as Ionization Potential, Electron Affinity, Softness, global Electrophilicity index and Fukui functions. These indices are obtained at the DFT/B3LYP level of quantum calculation. The statistical quality of the QSAR models was assessed using sta

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2

Roy, Ram Kinkar, Sourav Pal, and Kimihiko Hirao. "On non-negativity of Fukui function indices." Journal of Chemical Physics 110, no. 17 (1999): 8236–45. http://dx.doi.org/10.1063/1.478792.

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3

Kinkar Roy, Ram, Kimihiko Hirao, and Sourav Pal. "On non-negativity of Fukui function indices. II." Journal of Chemical Physics 113, no. 4 (2000): 1372–79. http://dx.doi.org/10.1063/1.481927.

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4

Charif, Imad Eddine, Wafaa Benchouk, and Sidi Mohamed Mekelleche. "Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices." Progress in Reaction Kinetics and Mechanism 42, no. 3 (2017): 289–99. http://dx.doi.org/10.3184/146867817x14954764850324.

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The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5 H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural char

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5

Balawender, Robert, and Ludwik Komorowski. "Atomic Fukui function indices and local softness ab initio." Journal of Chemical Physics 109, no. 13 (1998): 5203–11. http://dx.doi.org/10.1063/1.477137.

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6

Saha, Soumen, Rituparna Bhattacharjee, and Ram Kinkar Roy. "Hardness potential derivatives and their relation to Fukui indices." Journal of Computational Chemistry 34, no. 8 (2012): 662–72. http://dx.doi.org/10.1002/jcc.23177.

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7

Sánchez-Márquez, Jesús. "Correlations between Fukui Indices and Reactivity Descriptors Based on Sanderson’s Principle." Journal of Physical Chemistry A 123, no. 40 (2019): 8571–82. http://dx.doi.org/10.1021/acs.jpca.9b05571.

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8

Korchowiec, J., H. Gerwens, and K. Jug. "Relaxed Fukui function indices and their application to chemical reactivity problems." Chemical Physics Letters 222, no. 1-2 (1994): 58–64. http://dx.doi.org/10.1016/0009-2614(94)00319-x.

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9

Amalʼchieva, Olga A., Vyacheslav S. Grinev, Ilya A. Demeshko, and Alevtina Yu Yegorova. "Interaction of 3H-furan-2-ones and 4-oxobutanoic acids with 2-(aminophenyl)methanol." Izvestiya of Saratov University. Chemistry. Biology. Ecology 22, no. 3 (2022): 244–50. http://dx.doi.org/10.18500/1816-9775-2022-22-3-244-250.

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Reactions of 4-oxobutanoic acids as well as their cyclic analogues 3H-furan-2-ones with 1,3-binucleophilic reagent (2-aminophenyl) methanol lead to the formation of 1-R-5H-benzo[d]pyrrolo[2,1-b][1,3]oxazines and 3a-R-2,3,3a-trihydro-5H-benzo[d]pyrrolo[2,1-b][1,3]oxazin- 1-ones, respectively. Quantum-chemical calculations of the Fukui reactivity indices and local hardness have substantiated the mechanisms of the reactions carried out. According to the calculated values of the Fukui indices, in the (2-aminophenyl)methanol molecule, compared to the hydroxyl, the amino group has a higher nucleophi

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10

Nassri, A., M. M. El Hammoumi, A. El Bachiri, S. El Youssfi, Y. Kandri Rodi, and A. Touimi Benjelloun. "DFT Study of (1 R, 2 R, 4 R)-Limonene-1, 2-diol Synthesis from the cis and trans-Limonene Oxide Hydrolysis." Журнал структурной химии 65, no. 5 (2024): 125906. http://dx.doi.org/10.26902/jsc_id125906.

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In this study, we investigated the reaction between water and cis and trans limonene oxide mixture in the presence of ethyl carbamate ((R ) -N- ( α-methyl-benzyl) ethyl carbamate), and we obtained (1 R,2 R,4 R )-Limonene-1,2-diol and trans-limonene oxide. This study was carried out using the quantum- mechanical method of density functional theory (DFT) B3LYP-D3/6-31+G (d, p) to theoretically explain that 1,2-limonene diol hydrolysis product derived from cis-limonene oxide was obtained; however, trans-limonene oxide did not react (regioselectivity). For this reason, we have exploited the Fukui´

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11

Moustapha, Moustapha E., Mohammed H. Geesi, Zeinab R. Farag, and El Hassane Anouar. "Electrophilic Aromatic Synthesis of Radioiodinated Aripiprazole: Experimental and DFT Investigations." Current Organic Synthesis 17, no. 4 (2020): 295–303. http://dx.doi.org/10.2174/1570179417666200409145824.

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Background: Aripiprazole is a quinolinone derivative. It shows a high affinity for neurotransmitters dopamine and serotonin receptors, which can overcome the blood-brain barrier (BBB) to reach the central nervous system (CNS) to exert therapeutic effects. Its radioiodination may lead to high radiochemical yield and improved its affinity. Aripiprazole radioiodination is an aromatic electrophilic substitution. Objective: Herein, we investigate the favorable atom site of the aromatic electrophilic substitution of aripiprazole by calculating the Fukui indices of heavy atoms and ESP charges of the

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12

LIU, ANJIE, YINLING YANG, DIANZENG JIA, DONGLING WU, LANG LIU, and JIXI GUO. "THEORETICAL STUDIES ON THE CONFORMATION AND COORDINATION OF N-(1-PHENYL-3-METHYL-4-PROPENYLIDENE-5-PYRAZOLONE)-SALICYLIDENE." Journal of Theoretical and Computational Chemistry 12, no. 05 (2013): 1350036. http://dx.doi.org/10.1142/s0219633613500363.

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Density functional theory (DFT) calculation has been carried out to investigate the isomers of N -(1-phenyl-3-methyl-4-propenylidene-5-pyrazolone)-salicylidene. Chemical potential, chemical hardness and global electrophilicity, which are considered as global indices, have been calculated to assess the stability and reactivity of the tautomers. The condensed Fukui function is calculated for predicting the most probable sites for electrophilic attack. Molecular electrostatic potential is calculated to predict the regions for electrophilic attack.

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13

B., El-yaqub. "A Theoretical Approach to the Study of Some Plant Extracts of Striga hermonthica as Eco-Friendly Corrosion Inhibitor for Aluminium Alloy." Chemistry Research Journal 6, no. 1 (2021): 49–76. https://doi.org/10.5281/zenodo.11506307.

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<strong>Abstract </strong>Theoretical studies on the performance of corrosion inhibition of some plant extracts of <em>striga hermonthica</em> have been carried out using DND basis set and Perdew Wang local correlation density functional theory. The effect of electron donor groups and electron withdrawing groups was also studied. Quantum chemical parameters such as HOMO, LUMO, ionization energy, electron affinity, electronegativity, chemical potential, global hardness and global softness were calculated and interpreted. The Fukui indices indicated sites for nucleophilic and electrophilic attac

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14

Messaoudı, Boulanouar. "A theoretical study of the regioselectivity of the reaction of six-membered and five-membered nitrones with a series of substituted alkenes." Turkish Computational and Theoretical Chemistry 8, no. 3 (2024): 23–43. http://dx.doi.org/10.33435/tcandtc.1275208.

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The experimentally observed regioselectivity of a series of alkenes reactions with some nitrones has been thoroughly investigated theoretically using density functional theory (DFT) B3lyp/6-31G(d) level of theory. Both Fukui and Parr indices have been calculated to explain and show the most reactive sites. The electrostatic surface potential has also been studied and analyzed in order to show the positive and negative regions responsible of the possible interaction between the two studied reactants. The theoretical results are in good agreement with the experimental findings.

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15

Morales-Bayuelo, Alejandro, Ricardo Vivas-Reyes, and Savas Kaya. "Analyzing a series of ligands against malaria through the application of molecular docking, molecular quantum similarity, and reactivity indices." F1000Research 13 (May 2, 2024): 435. http://dx.doi.org/10.12688/f1000research.147631.1.

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Background The primary goal of this research is to underscore the significance of molecular docking in the context of malaria drug discovery. Molecular docking plays a crucial role in comprehending the interactions between prospective drugs and the target proteins found in Plasmodium parasites. The study delves into the docking interactions of various compounds, emphasizing the necessity of stabilizing the active site to formulate potent and selective drugs. Methods The research focuses on highlighting compound-specific interactions with residues, stressing the importance of stabilizing the ac

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16

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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17

Anindita, Ghosh, Banerji Avijit та Banerji Julie. "DFT studies on structure and spectroscopic properties of α,β-unsaturated ester dipolarophiles; Application in prediction of their reactivities with C-phenyl-N-methyl nitrone". Journal of Indian Chemical Society 93, April 2016 (2016): 359–71. https://doi.org/10.5281/zenodo.5592329.

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Centre of Advanced Studies on Natural Products including Synthesis, Department of Chemistry, University College of Science and Technology, Kolkata-700 009, India <em>E-mail</em> : ablabcu@yahoo.co.uk; banerjijulie@yahoo.com <em>Manuscript received 06 September 2015, accepted 06 January 2016</em> The optimized geometries, electrostatic potential maps, FMO energies, electronic chemical potentials, chemical hardness, chemical softness, global and local electrophilicity indices and Fukui indices of a number of α<em>,</em>β-unsaturated esters have been calculated at DFT/B3LYP/6

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18

Mineva, T., V. Parvanov, I. Petrov, N. Neshev, and N. Russo. "Fukui Indices from Perturbed Kohn−Sham Orbitals and Regional Softness from Mayer Atomic Valences." Journal of Physical Chemistry A 105, no. 10 (2001): 1959–67. http://dx.doi.org/10.1021/jp003458w.

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19

Kinkar Roy, Ram, Kimihiko Hirao, Sailaja Krishnamurty, and Sourav Pal. "Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge." Journal of Chemical Physics 115, no. 7 (2001): 2901–7. http://dx.doi.org/10.1063/1.1386699.

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20

Beker, Wiktor, Anna Stachowicz-Kuśnierz, Jarosław Zaklika, Aleksandra Ziobro, Piotr Ordon, and Ludwik Komorowski. "Atomic polarization justified Fukui indices and the affinity indicators in aromatic heterocycles and nucleobases." Computational and Theoretical Chemistry 1065 (August 2015): 42–49. http://dx.doi.org/10.1016/j.comptc.2015.04.023.

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21

Bultinck, Patrick, Sofie Van Damme, and Andrés Cedillo. "Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations." Journal of Computational Chemistry 34, no. 28 (2013): 2421–29. http://dx.doi.org/10.1002/jcc.23405.

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22

KOUCHKAR, Khaoula, Adel KHIOUANI, Salah Eddine HACHANI, Youcef BOUMEDJANE, Abdelhek MEKLID, and Sofiane MAKHLOUFI. "The power of novel morpholinyl Mannich bases to protect N80 steel against corrosion in acidic environment: DFT and SAR investigations." Revue Roumaine de Chimie 68, no. 10-12 (2024): 569–76. http://dx.doi.org/10.33224/rrch.2023.68.10-12.09.

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In this research article, we investigate the corrosion inhibition properties of two novel morpholinyl mannich bases namely 3-morpholino-1-phenylpropan-1-one (MB1) and 3-morpholino-1-phenyl-3-(pyridin-4-yl) propan-1-one (MB2). To establish a link between their corrosion inhibition efficacy and molecular characteristics, we employ a comprehensive approach involving the calculation of DFT-derived global and local reactivity parameters, as well as structure-activity relationship (SAR) indices. The obtained values of the global reactivity indices including dipole moment, energy gap, hardness, and s

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23

Türkmenoğlu, Burçin, Yahya Güzel, Ekrem Mesut Su, and Dilek Şeyma Kızılcan. "Investigation of inhibitory activity of monoamine oxidase A with 4D-QSAR using Fukui indices identifier." Materials Today Communications 25 (December 2020): 101583. http://dx.doi.org/10.1016/j.mtcomm.2020.101583.

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24

Elhorri, Abdelkader M., Kumar D. Belaid, Mourad Zouaoui–Rabah, and Redouane Chadli. "Theoretical study of the azo dyes dissociation by advanced oxidation using Fukui indices. DFT calculations." Computational and Theoretical Chemistry 1130 (April 2018): 98–106. http://dx.doi.org/10.1016/j.comptc.2018.03.018.

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25

Borodina, O., A. Novikov, G. Zyryanov, and E. Bartashevich. "Theoretical evaluation of phenyl-substituted aziridines, azirines and epoxides reactivity." Bulletin of the South Ural State University series "Chemistry" 15, no. 4 (2023): 149–59. http://dx.doi.org/10.14529/chem230406.

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The reactivity of three-membered heterocycles such as phenyl-substituted aziridines, azirines, epoxides was studied in comparison with styrenes, azomethines and carbonyl com-pounds which are most often used in organic synthesis in nucleophilic and electrophilic reactions. In accordance with electronic reactivity indices of nucleophilicity and electrophilicity calculated on the base of DFT approach, the substituted molecules of azirines, aziridines, and epoxides ex-hibit the similar reactivity to aldehydes and styrenes. In all cases, our predictions were checked against the experimental observa

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Mounir, Salem, Magda Marzouk, and Naglaa Mahmoud. "Synthesis of various fused pyrimidine rings with their pharmacological and antimicrobial evaluation." Journal of the Serbian Chemical Society 79, no. 9 (2014): 1059–73. http://dx.doi.org/10.2298/jsc130528016m.

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Various fused pyrimidine such as furo[2,3-d]pyrimidine, triazolo[1,5-a]pyrimidine, tetrazolo[1,5-a]pyrimidine were synthesized from the reactions of thioxopyrimidine-6(1H)-ones with ethyl chloroacetate (under different reaction conditions), thiourea, and sodium nitrite. Pyrimidine thiones reacted with POCl3/PCl5 to give the chloro derivatives which reacted with sodium azide, and thiourea to give the tetrazolo[1,5-c]pyrimidine, pyrimido pyrimidine. Thioxopyrimidine-6(1H)-ones reacted with benzyl amine to give pyrrolo[2,3-d]pyrimidinethione. Theoretical calculation using MIDO/3, Fukui indices an

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Alvarado-González, Mónica, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a." International Journal of Photoenergy 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/424620.

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The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT in the presence of a solvent, and the results were compared with the experimental data available. 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. A comparison between the descriptors calc

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Saraireh, Ibrahim A. M., Mohammednoor Altarawneh, Jibril Alhawarin, and Mansour H. Almatarneh. "A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene." Heteroatom Chemistry 2019 (January 9, 2019): 1–6. http://dx.doi.org/10.1155/2019/7680264.

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This contribution sets out to compute thermochemical and geometrical parameters of the complete series of chlorinated isomers of thiophene based on the accurate chemistry model of CBS-QB3. Herein, we compute standard entropies, standard enthalpies of formation, standard Gibbs free energies of formation, and heat capacities. Our calculated enthalpy values agree with available limited experimental values. The DFT-based reactivity descriptors were used to elucidate the site selectivity for the chlorination sequence of thiophene. The relative preference for chlorination was found to be in accord w

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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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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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31

Abakedi, O. U., I. B. Anweting, and A. M. Udongwo. "Synergistic corrosion inhibition of HEDTA and Iodide Ions on mild steel in acidic medium." World Journal of Applied Science & Technology 16, no. 2 (2025): 150–56. https://doi.org/10.4314/wojast.v16i2.150.

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The inhibition of corrosion of mild steel in 1 M H2SO4 solution in the presence of N-(2- Hydroxyethyl) ethylenediaminetriacetic (HEDTA), and the effect of the addition of potassium iodide to the inhibitor (HEDTA + 0.005 M KI mixtures) was studied using the weight loss method. Weight loss data reveal that the inhibition efficiency increased with an increase in the concentration of HEDTA. At 30 °C, the inhibition efficiency for HEDTA increases in the order: 0.001 M HEDTA(20.40%) < 0.0015 M HEDTA(26.53%) < 0.0020 M HEDTA(30.61%) < 0.005 M HEDTA(42.85%) while HEDTA + 0.005 M KI mixtures f

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32

Morales-Bayuelo, Alejandro, Jesús Sánchez-Márquez, Ricardo Vivas-Reyes, and Savaş Kaya. "Study anti-viral drugs for their efficiency against multiple SARS CoV-2 drug targets within molecular docking, molecular quantum similarity, and chemical reactivity indices frameworks." F1000Research 13 (December 6, 2024): 270. https://doi.org/10.12688/f1000research.146350.2.

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The study focused on drug discovery for COVID-19, emphasizing the challenges posed by the pandemic and the importance of understanding the virus’s biology. The research utilized molecular docking and quantum similarity analyses to explore potential ligands for SARS-CoV-2 RNA-dependent RNA polymerase. Docking Results Docking outcomes for various ligands, including Oseltamivir, Prochloraz, Valacyclovir, Baricitinib, Molnupiravir, Penciclovir, Famciclovir, Lamivudine, and Nitazoxanide, were presented. Interactions between ligands and specific residues in the RNA-dependent RNA polymerase were anal

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Morales-Bayuelo, Alejandro, Jesús Sánchez-Márquez, Ricardo Vivas-Reyes, and Savaş Kaya. "Study anti-viral drugs for their efficiency against multiple SARS CoV-2 drug targets within molecular docking, molecular quantum similarity, and chemical reactivity indices frameworks." F1000Research 13 (April 15, 2024): 270. http://dx.doi.org/10.12688/f1000research.146350.1.

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The study focused on drug discovery for COVID-19, emphasizing the challenges posed by the pandemic and the importance of understanding the virus’s biology. The research utilized molecular docking and quantum similarity analyses to explore potential ligands for SARS-CoV-2 RNA-dependent RNA polymerase. Docking Results Docking outcomes for various ligands, including Oseltamivir, Prochloraz, Valacyclovir, Baricitinib, Molnupiravir, Penciclovir, Famciclovir, Lamivudine, and Nitazoxanide, were presented. Interactions between ligands and specific residues in the RNA-dependent RNA polymerase were anal

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Balawender, Robert, and Paul Geerlings. "DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness." Journal of Chemical Physics 123, no. 12 (2005): 124103. http://dx.doi.org/10.1063/1.2012330.

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35

Mineva, T., and N. Russo. "Atomic Fukui indices and orbital hardnesses of adenine, thymine, uracil, guanine and cytosine from density functional computations." Journal of Molecular Structure: THEOCHEM 943, no. 1-3 (2010): 71–76. http://dx.doi.org/10.1016/j.theochem.2009.10.023.

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Gilardoni, F., J. Weber, H. Chermette, and T. R. Ward. "Reactivity Indices in Density Functional Theory: A New Evaluation of the Condensed Fukui Function by Numerical Integration." Journal of Physical Chemistry A 102, no. 20 (1998): 3607–13. http://dx.doi.org/10.1021/jp980521x.

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37

Lu, Pengcheng, Luis Juarez, Paul A. Wiget, Weihe Zhang, Krishnan Raman, and Pravin L. Kotian. "Regioselective alkylation of a versatile indazole: Electrophile scope and mechanistic insights from density functional theory calculations." Beilstein Journal of Organic Chemistry 20 (August 9, 2024): 1940–54. http://dx.doi.org/10.3762/bjoc.20.170.

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Herein, we report a pair of regioselective N1- and N2-alkylations of a versatile indazole, methyl 5-bromo-1H-indazole-3-carboxylate (6) and the use of density functional theory (DFT) to evaluate their mechanisms. Over thirty N1- and N2-alkylated products were isolated in over 90% yield regardless of the conditions. DFT calculations suggest a chelation mechanism produces the N1-substituted products when cesium is present and other non-covalent interactions (NCIs) drive the N2-product formation. Methyl 1H-indazole-7-carboxylate (18) and 1H-indazole-3-carbonitrile (21) were also subjected to the

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Nalewajski, Roman F. "Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling." International Journal of Quantum Chemistry 61, no. 2 (1997): 181–96. http://dx.doi.org/10.1002/(sici)1097-461x(1997)61:2<181::aid-qua1>3.0.co;2-s.

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Wazzan, Suha, and Nurten Urlu Ozalan. "Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM." Journal of Mathematics 2023 (August 28, 2023): 1–26. http://dx.doi.org/10.1155/2023/5931820.

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In this paper, we present a new approach that explores the application of graph energy variants in chemistry, specifically in the development of platinum anticancer drugs. While previous energy variants have been proposed without considering their direct relevance to chemistry, our study focuses on two key aspects. First, we investigate the correlation between seven degree-based and four distance-based topological indices and their corresponding energies in platinum anticancer drugs. Furthermore, we mathematically analyze the properties of these energies, establishing upper and lower bounds th

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Jalil, Zakaria, El hassan El Karni, M'hamed Touil, Mohamed Mbarki, and Mustapha Oubenali. "The quantum chemical study of the reaction between chlorocarbonylsulfenyl chloride and benzamide." Current Chemistry Letters 14, no. 1 (2025): 21–30. http://dx.doi.org/10.5267/j.ccl.2024.10.005.

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Using a regioselectivity descriptor known as Fukui indices, this theoretical study examines the reactivity of cycloaddition processes of benzamide (PhCONH2) and chlorocarbonylsulfenyl chloride (ClCOSCl) at the level of base 6-311 G (d. p) by use of the DFT approach. Therefore, the attack of the sulfur atom on nitrogen and carbon on oxygen is kinetically more preferred than the assault of the sulfur atom on oxygen and carbon on nitrogen, as we have observed from our study. The electrophilic Δω difference between chlorocarbonylsulfenyl chloride and benzamide is 1.3726 eV. This indicates that the

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Misra, G. P., and A. B. Sannigrahi. "A comparison of condensed fukui function, free valency and unpaired spin population as reactivity indices for open-shell molecules." Journal of Molecular Structure: THEOCHEM 361, no. 1-3 (1996): 63–68. http://dx.doi.org/10.1016/0166-1280(95)04303-9.

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Fuentealba, P., E. Chamorro, and C. Cárdenas. "Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn–Sham scheme." International Journal of Quantum Chemistry 107, no. 1 (2006): 37–45. http://dx.doi.org/10.1002/qua.21021.

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Fradera, Xavier, and Miquel Solà. "Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory." Journal of Computational Chemistry 25, no. 3 (2003): 439–46. http://dx.doi.org/10.1002/jcc.10396.

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Gackowska, Alicja, Maciej Przybyłek, Waldemar Studziński, and Jerzy Gaca. "Experimental and theoretical studies on the photodegradation of 2-ethylhexyl 4-methoxycinnamate in the presence of reactive oxygen and chlorine species." Open Chemistry 12, no. 5 (2014): 612–23. http://dx.doi.org/10.2478/s11532-014-0522-6.

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Abstract2-Ethylhexyl 4-methoxycinnamate (EHMC) is one of the most commonly used sunscreen ingredient. In this study we investigated photodegradation of EHMC in the presence of such common oxidizing and chlorinating systems as H2O2, H2O2/HCl, H2O2/UV, and H2O2/HCl/UV. Reaction products were detected by gas chromatography with a mass spectrometric detector (GC-MS). As a result of experimental studies chloro-substituted 4-methoxycinnamic acid (4-MCA), 4-methoxybenzaldehyde (4-MBA) and 4-methoxyphenol (4-MP) were identified. Experimental studies were enriched with DFT and MP2 calculations. We foun

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45

Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT." Marine Drugs 16, no. 9 (2018): 302. http://dx.doi.org/10.3390/md16090302.

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The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and c

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MESSAOUDI, BOULANOUAR, SIDI MOHAMED MEKELLECHE, and NELAINE MORA-DIEZ. "THEORETICAL STUDY OF THE REGIOSELECTIVITY OF THE ADDITION OF THE TRIPLET OXYGEN ATOM TO UNSYMMETRICAL SUBSTITUTED ALKENES." Journal of Theoretical and Computational Chemistry 11, no. 03 (2012): 527–35. http://dx.doi.org/10.1142/s0219633612500320.

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A theoretical study of the reactivity and regioselectivity of the addition of the triplet oxygen atom O(3P) to a series of unsymmetrical substituted alkenes has been performed at the PMP2/6-311++G (d,p) level of theory. Two reaction pathways, namely, the addition to the substituted carbon atom (α-site) and addition to the non-substituted carbon atom (β-site), have been studied. Our calculations show that the β-addition products are kinetically more favored; whereas the α-addition products are found to be thermodynamically more stable. The regioselectivity (α vs. β) of the addition of the O(3P)

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Ghiasi, Reza, and Morteza Zaman Fashami. "Tautomeric transformations and reactivity of isoindole and sila-indole: A computational study." Journal of Theoretical and Computational Chemistry 13, no. 05 (2014): 1450041. http://dx.doi.org/10.1142/s0219633614500412.

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In this work, the tautomeric transformations and reactivity of isoindole and sila-isoindole molecules has been explored using the B3LYP/6-311G(d,p) level of theory in gas and solution phases. These calculations show that isoindole isomer has more stability rather than 1-h-isoindole. There is identical trend in silated species. The frontier molecular orbitals (FMO) and band gap energy calculations were performed at the B3LYP/6-311G(d,p) level in gas and various solvent. Solvent effects have been analyzed by using the self-consistent reaction field (SCRF) method based on polarizable continuum mo

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Joshi, Bhawani Dutt. "NBO, chemical reactivity, thermodynamic properties and hyperpolarizability analysis of aristolochic acid II." BIBECHANA 14 (November 28, 2016): 86–97. http://dx.doi.org/10.3126/bibechana.v14i0.15892.

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Alkaloids are a group of naturally occurring chemical compounds and show immense potential of medicinal uses in traditional systems. In this work, a computational study on an alkaloid aristolochc acidid II (AA II) is presented using density functional theory, B3LYP functional employing 6-311G (d,p) basis set. Natural bond orbital analysis has been carried out to investigate the various conjugative and hyperconjugative interactions within the molecule and their second-order stabilisation energy (E(2)). The local nucleophilic reactivity descriptors such as Fukui functions (f+k, f-k), local softn

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Liu, Guang-Hua. "Orbital hardness matrix and Fukui indices, their direct self-consistent-field calculations, and a derivation of localized Kohn–Sham orbitals." Journal of Chemical Physics 106, no. 1 (1997): 165–71. http://dx.doi.org/10.1063/1.473032.

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Soro, Doh, Lynda Ekou, Mamadou Guy-Richard Koné, Tchirioua Ekou, and Nahossé Ziao. "DFT Study of Molecular Stability and Reactivity on Some Hydroxamic Acids: An Approach by Hirshfeld Population Analysis." European Journal of Engineering Research and Science 4, no. 2 (2019): 45–49. http://dx.doi.org/10.24018/ejers.2019.4.2.1121.

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Several studies have been carried out on the structure of hydroxamic acids as histone deacetylase inhibitors. Scientists discovered that the (-CONHOH) moiety of hydroxamic acids was responsible for the chelation of the zinc ion into the active site of histone deacetylases thereby inhibiting the activity of these. In this work, we conducted a study using the new dual descriptor from the conceptual DFT to determine the atoms responsible for zinc chelation in order to propose new, more active molecules. The calculations were performed to determine the local reactivity of the hydroxamic acids stud

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