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Journal articles on the topic 'Global electrophilicity'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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1

Roy, Ram Kinkar, V. Usha, Jozef Paulovič, and Kimihiko Hirao. "Are the Local Electrophilicity Descriptors Reliable Indicators of Global Electrophilicity Trends?" Journal of Physical Chemistry A 109, no. 20 (2005): 4601–6. http://dx.doi.org/10.1021/jp046505j.

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2

Chakraborty, Tanmoy, and Dulal C. Ghosh. "Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors." International Journal of Chemoinformatics and Chemical Engineering 1, no. 2 (2011): 53–65. http://dx.doi.org/10.4018/ijcce.2011070104.

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Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-à-vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side substitution on the parent moiety, correlate nicely with the theoretical descriptors. The global electrophilicity index of a molecule may be useful in predicting the mechanism of the drug receptor interac

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3

Jupp, Andrew R., Timothy C. Johnstone, and Douglas W. Stephan. "The global electrophilicity index as a metric for Lewis acidity." Dalton Transactions 47, no. 20 (2018): 7029–35. http://dx.doi.org/10.1039/c8dt01699b.

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4

Roy, Ram Kinkar. "On the Reliability of Global and Local Electrophilicity Descriptors." Journal of Physical Chemistry A 108, no. 22 (2004): 4934–39. http://dx.doi.org/10.1021/jp038025i.

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5

Ben El Ayouchia, Hicham, Lahoucine Bahsis, Hafid Anane, Luis R. Domingo, and Salah-Eddine Stiriba. "Understanding the mechanism and regioselectivity of the copper(i) catalyzed [3 + 2] cycloaddition reaction between azide and alkyne: a systematic DFT study." RSC Advances 8, no. 14 (2018): 7670–78. http://dx.doi.org/10.1039/c7ra10653j.

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6

Bondarchuk, Sergey V., and Boris F. Minaev. "State-Dependent Global and Local Electrophilicity of the Aryl Cations." Journal of Physical Chemistry A 118, no. 17 (2014): 3201–10. http://dx.doi.org/10.1021/jp501740p.

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7

Pratiwi, Rimadani, Slamet Ibrahim, and Daryono H. Tjahjono. "Reactivity and Stability of Metalloporphyrin Complex Formation: DFT and Experimental Study." Molecules 25, no. 18 (2020): 4221. http://dx.doi.org/10.3390/molecules25184221.

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The interaction of three cationic porphyrins—meso-tetrakis (N-methylpyridinium-4-yl) porphyrin (TMPyP), meso-tetrakis (1,3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and meso-tetrakis (1,2-dimethylpyrazolium-4-yl) porphyrin (TDMPzP)—with five heavy metals was studied computationally, and binding constants were calculated based on data obtained by an experimental method and compared. The reactivity and stability of their complexes formed with lead, cadmium, mercury, tin, and arsenic ions were observed in DFT global chemical reactivity descriptors: the electronic chemical potential (µ), chemi

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8

Pandith, Altaf Hussain, S. Giri, and P. K. Chattaraj. "A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis." Organic Chemistry International 2010 (February 14, 2010): 1–17. http://dx.doi.org/10.1155/2010/545087.

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Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I), electron affinity (A), chemical potential (μ), hardness (η) electronegativity (χ), philicity (ωα), and electrophilicity (ω) of a series of aliphatic compounds are calculated at the B3LYP/6-31G(d) level of theory. Quantitative structure-activity relationship (QSAR) models are developed for predicting the toxicity (pIGC50) of 13 classes of aliphatic compounds, including 171 electron acceptors and 81 electron donors, towards Tetrahymena pyriformis. The multiple linear regression modeling of toxicity of these comp

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9

Ayat Ahmed shukran, Lekaa Hussein Khdaim, and Kawther Kareem Raheem. "Theoretical study of folic acid and derivatives conjugated with Thymine through Density functional theory." Journal of Kufa for Chemical Sciences 3, no. 3 (2024): 57–67. https://doi.org/10.36329/jkcm/2024/v3.i3.15575.

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The Geometry optimized has been investigated at ground state, B3LYP, 6-311G basis sets with density functional theory (DFT). Theoretical characteristics, like as shape and the HOMO-LUMO gap determined by DFT simulations, help the discovery of donating sites. Global reactivity characteristics of folic acid at the B3LYP/6-311G level have been computed in this work. The global reactivity descriptors include global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global hardness

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10

Panov, Alexey A. "DFT STUDY OF KETO-ENOL EQUILIBRIUM AND GLOBAL ELECTROPHILICITY OF HYDROXYMALEIMIDE DERIVATIVES." Доклады Российской академии наук. Химия, науки о материалах 508, no. 1 (2023): 111–16. http://dx.doi.org/10.31857/s2686953522600325.

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For 36 3-hydroxymaleimide derivatives energies of enol and keto forms were calculated by DFT method. The results clearly show that with only few exceptions, enol form is energetically more favourable by 16–60 kJ mol–1, with energy difference depending on 4-substituent. Global electrophilic index was calculated for all the compounds in question, showing that keto form is generally more electrophilic, with electrophilicity strongly dependending on 4-substituent. Two possible structures of hydroxymaleimide anion were evaluated, with deprotonated oxygen atom being the most energetically favourable

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11

Jupp, Andrew R., Timothy C. Johnstone, and Douglas W. Stephan. "Improving the Global Electrophilicity Index (GEI) as a Measure of Lewis Acidity." Inorganic Chemistry 57, no. 23 (2018): 14764–71. http://dx.doi.org/10.1021/acs.inorgchem.8b02517.

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12

Pérez, Patricia. "Theoretical Evaluation of the Global and Local Electrophilicity Patterns of Singlet Carbenes." Journal of Physical Chemistry A 107, no. 4 (2003): 522–25. http://dx.doi.org/10.1021/jp021779x.

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13

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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14

Bagaria, Priyanka, and Ram Kinkar Roy. "Correlation of Global Electrophilicity with the Activation Energy in Single-Step Concerted Reactions." Journal of Physical Chemistry A 112, no. 1 (2008): 97–105. http://dx.doi.org/10.1021/jp073357z.

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15

Ash, Sankarlal, Hasibul Beg, Prativa Mazumdar, Guillermo Salgado-Morán, and Ajay Misra. "Polarizability, hardness and electrophilicity as global descriptors for intramolecular proton transfer reaction path." Computational and Theoretical Chemistry 1031 (March 2014): 50–55. http://dx.doi.org/10.1016/j.comptc.2014.01.010.

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16

Panov, A. A. "Quantum-Chemical Study of Keto–Enol Equilibrium and Global Electrophilicity of Hydroxymaleimide Derivatives." Doklady Physical Chemistry 508, no. 2 (2023): 28–32. http://dx.doi.org/10.1134/s001250162360002x.

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17

A, Haydar, Mohammad Salim, and Hassan H. Abdallah. "Theoretical Study for the [2+2] Cycloaddition Reaction Mechanism of Ketenes and their Derivatives." Oriental Journal Of Chemistry 35, no. 5 (2019): 1550–56. http://dx.doi.org/10.13005/ojc/350512.

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This study presents the intramolecular [2+2] cycloaddition reaction of ketenes to form cyclobutanones using B3LYP-D3/6-311++G(d,p) level of approximation. The concerted mechanism path was studied in detail. The structures of all intermediates and transition states were located using same level of theory. The influences of the substituents (-H, -CH3, -NH2, -F, -OH and –CN) were also discussed. The analysis of stationary points and the energetic parameters indicates that the substituted ketene with –CN group has the highest activation energy; however, ketene with –NH2 group has the lowest one. C

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18

Bassou, Djilali, Amina Ghomri та Abdelkrim Atmani. "Reactivity of β-Substituted Phosphoenol Pyruvates towards Alkoxides: A Theoretical and Experimental Study". Progress in Reaction Kinetics and Mechanism 43, № 3-4 (2018): 211–18. http://dx.doi.org/10.3184/146867818x15161889114466.

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A new, practical, synthesis of pyruvic orthoesters relying on the conversion of β-substituted phosphoenol pyruvates by the action of alkoxides is described. Our study of the reaction mechanism was done experimentally and also theoretically. Density functional theory calculations were used to explain the major reaction products found experimentally. Geometry optimisations and atomic charges obtained using different population analyses and the global and local reactivity indices, namely global electrophilicity and the Parr function, were obtained at the B3LYP/6-311G(d) level of theory. The exper

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19

Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Conformational, Chemical Reactivity, Thermodynamic Properties, and the SEM Study of Yohimbine Hydrochloride." Kathmandu University Journal of Science, Engineering and Technology 9, no. 1 (2013): 152–60. http://dx.doi.org/10.3126/kuset.v9i1.63855.

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We have presented a study on structural conformation of yohimbine hydrochloride using density functional theory (DFT) method. A short description about the surface morphology with scanning electron microscopy imaging has been included. Correlation between different thermodynamic properties with variation in the temperature has been given. The global and local chemical reactivity descriptors have been calculated, from which nucleophilicity and electrophilicity of the given atomic sites in the molecule can be known.

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20

Gul, Melek, and Serpil Eryılmaz. "Synthesis, Antioxidant Activity and Theoretical Investigation of Isoxazolines Derivatives of Monoterpenoids." Letters in Organic Chemistry 16, no. 6 (2019): 501–10. http://dx.doi.org/10.2174/1570178616666181226154540.

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The 3+2 cycloaddition reactions are important to generate five-membered heterocyclic compounds as well as altering biological activity effects based on structure. In the study, we synthesized new isoxazoline derivatives of different monoterpenoids and examined the structure analysis using spectroscopical analysis methods, reveal changes in the theoretical analysis related to the biological activity. These new compounds exhibit antioxidant activities; DPPH radical scavenging, ferric reducing, metal chelating activities which are significantly higher than the related commercial monoterpenoids. T

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21

Alkaya Yıldız, Ceylan, and Sultan Erkan. "Investigation of Anticancer Properties of 2-benzylidene-1-indanone and Its Derivatives by DFT and Molecular Docking." Turkish Computational and Theoretical Chemistry 8, no. 2 (2024): 101–9. http://dx.doi.org/10.33435/tcandtc.1399916.

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In this study, 2-benzylidene-1-indanone and its derivatives, which is a chalcone compound and contains indanone in its structure, were examined. Quantum chemical parameters for these compounds were calculated with the B3LYP method and the 6-31G(d) basis set and evaluated for their biological activity. The effect of different functional groups (F, Cl, Br, CF3, CH3 and OCH3) attached to the 2-benzylidene-1-indanone compound on biological activity was investigated. Some quantum chemical parameters such as highest energy filled molecule orbital energy (EHOMO), lowest non-bonding empty molecule orb

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22

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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23

Pérez, Patricia. "Global and Local Electrophilicity Patterns of Diazonium Ions and Their Reactivity toward π-Nucleophiles". Journal of Organic Chemistry 68, № 15 (2003): 5886–89. http://dx.doi.org/10.1021/jo030125x.

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24

Temer, Imane, Asmaa Mostefai, and Ali Rahmouni. "Conceptual DFT study based on the characterization of the local electrophilicity and nucleophilicity for intramolecular Diels Alder reaction of the trans isomers of 4-[(4E)-4,6-heptadien-1-yl]-2-cyclohepten-1-one." Journal of the Serbian Chemical Society, no. 00 (2025): 20. https://doi.org/10.2298/jsc240808020t.

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One of the most powerful methods for the rapid synthesis and formation of complex polycyclic molecules with biological interest involves the use of Diels-Alder (DA) reaction especially its intramolecular variant. The trans isomers of 4-substituted cycloheptenones were experimentally found to be excellent ethylenes, readily undergoing DA reactions. In this study we were interested to elucidate and predict the reactivity of the intramolecular Diels- Alder (IMDA) reactions of the trans-A and trans-B isomers of 4-substituted cycloheptenone by means of the indexes of reactivity derived from DFT, at

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25

Kalo, Mabintou, Fatogoma Diarrassouba, Demel Axel Adou, Kafoumba Bamba, and Nahossé Ziao. "Investigating Global Reactivity Profiles and Key Reactive Sites of Eight Tetracyanoquinodimethane Derivatives: A Computational Study Using B3LYP/6-311G(d,p) theory level." Chemical Science International Journal 33, no. 3 (2024): 35–47. http://dx.doi.org/10.9734/csji/2024/v33i3893.

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In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eight (08) molecules increases with the electrophilic character and electro-acceptor power. In terms of local reactivity, in general, nucleophilicity concerns terminal nitrogen atoms. Electrophilicity concerns the central ring carbon atoms of analogous TCNQ.

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26

Mohamed, Sellami, Barkat Djamel, and Hachani Salah Eddine. "Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study." Chemistry & Chemical Technology 15, no. 3 (2021): 343–51. http://dx.doi.org/10.23939/chcht15.03.343.

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The present scientific contribution aims to investigate computationally the effects of substitution and substituent position on the reactivity of a series of salicylideneaniline derivatives ligands containing 13 molecules. Global reactivity parameters such as the EHOMO, ELUMO, gap energy, electronegativity, chemical hardness, chemical softness, electrophilicity index, and molecular electrostatic potential analysis (MESP) have been calculated at DFT/B3LYP/TZP level of theory and then well discussed to give valuable explanations for the effects of substitution and substituent position on the rea

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27

Al-Mazaideh, Ghassab. "Phytoconstituents of Methanolic Extract of Fenugreek Seeds as a Green Corrosion Inhibitor of Metals (Fe, Al and Cu)." 1 4, Vol4 (2021): 24–30. http://dx.doi.org/10.48103/jjeci432021.

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DFT calculations were carried out on significant Fenugreek seed compounds (1-Methylpyridinium-3-carboxylate MPC, Apigenin-8-C-glucose ACG, and 2-Isobutyl-3-methoxypyrazine IBMP) as a green source of ecologically friendly Fe, Al, and Cu metal corrosion inhibitors. Complete geometry optimizations were performed by DFT-B3LYP/6-31G* to determine any relationship between the chemical structure and corrosion inhibition, mostly on metals' surfaces. Global computational parameters of the inhibitors and thermodynamic Gibbs process of adsorption of metals were calculated and used to evaluate each corros

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28

Pal, Ranita, Shanti Gopal Patra, and Pratim Kumar Chattaraj. "Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective." Pharmaceuticals 15, no. 11 (2022): 1383. http://dx.doi.org/10.3390/ph15111383.

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The preclinical drug discovery stage often requires a large amount of costly and time-consuming experiments using huge sets of chemical compounds. In the last few decades, this process has undergone significant improvements by the introduction of quantitative structure-activity relationship (QSAR) modelling that uses a certain percentage of experimental data to predict the biological activity/property of compounds with similar structural skeleton and/or containing a particular functional group(s). The use of machine learning tools along with it has made life even easier for pharmaceutical rese

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29

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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30

Le, Tien Dung. "COMPUTATIONAL STUDY OF MOLECULAR STRUCTURES AND ANTIOXIDANT MECHANISM OF OVOTHIOLS." Vietnam Journal of Science and Technology 54, no. 2C (2018): 328. http://dx.doi.org/10.15625/2525-2518/54/2c/11854.

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In this paper, the molecular structure and antioxidant activity of ovothiols (OSH) have beenstudied by using four DFT functionals, namely B3LYP, B3PW91, X3LYP, M06 with the basisset of 6-311++G(2df,2p). Two major antioxidant mechanisms, namely, hydrogen atom transfer(HAT) and stepwise electron transfer-proton transfer (SET-PT) have been investigated andapplied on three optimized conformations of ovothiols. Bond dissociation enthalpy (BDE),vertical ionization energy (IE), proton dissociation enthalpy (PDE), chemical potential (μ),chemical hardness (η) and global electrophilicity (ω), have been

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31

Abdurrahman Suhta, Abdurrahman Suhta, Ceren i. ek Ceren i ek, Ufuk oruh Ufuk oruh, and Erbil A. ar and Ezequiel M. Vazquez Lopez Erbil A ar and Ezequiel M Vazquez Lopez. "Investigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR spectroscopy, Hirshfeld,." Journal of the chemical society of pakistan 45, no. 5 (2023): 439. http://dx.doi.org/10.52568/001389/jcsp/45.05.2023.

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In this research, the title compound was synthesized and characterized using spectroscopic analyses like FTIR and XRD. The compoundand#39;s structure was optimized using Density Functional Theory (DFT) at B3LYP method with 6-311++G(d,p) basis set. The experimental parameters obtained by XRD were found to agree well with the theoretically calculated parameters. The title compound was studied using several methods, including FMOs, MEP, Hirshfeld surface analysis, 2D fingerprint plots, net charges, Electrophilicity-based Charge Transfer (ECT), Natural Bond Orbital analysis and global chemical rea

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32

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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33

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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34

Chaquin, Patrick. "Absolute electronegativity and hardness: An analogy with classical electrostatics suggests an interpretation of the Parr ‘electrophilicity index’ as a ‘global energy index’ leading to the ‘minimum electrophilicity principle’." Chemical Physics Letters 458, no. 1-3 (2008): 231–34. http://dx.doi.org/10.1016/j.cplett.2008.04.087.

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35

Firoz Khan, Mohammad, Ridwan Bin Rashid, Shahidul M. Islam, and Mohammad A. Rashid. "Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole." Sultan Qaboos University Journal for Science [SQUJS] 21, no. 2 (2016): 89. http://dx.doi.org/10.24200/squjs.vol21iss2pp89-101.

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Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO) energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of 2-methylimidazole. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and mole

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36

Tanrıverdi, Aslıhan Aycan, and Ümit Yıldıko. "Investigation of Theoretical Properties of Axially Disubstituted Silicon (iv) Phthalocyanine Compound by Computational Chemistry." International Journal of Chemistry and Technology 9, no. 1 (2025): 25–35. https://doi.org/10.32571/ijct.1569679.

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The electronic properties of phthalocyanine compound were investigated by computational chemistry. These quantum chemical studies are expected to contribute to the development of new solar cells. The energy and photophysical characteristics of the Si-Pc derivative were investigated through quantum chemical studies using density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. In addition, the following global descriptor types were estimated: hardness (η), electron affinity (EA), bandgap energies (Egap), ionisation potential (IP), highest occupied molecular orbital (HOMO), lo

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37

Domingo, Luis R., M. José Aurell, Patricia Pérez, and Renato Contreras. "Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions." Tetrahedron 58, no. 22 (2002): 4417–23. http://dx.doi.org/10.1016/s0040-4020(02)00410-6.

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38

Pérez, Patricia, Luis R. Domingo, M. José Aurell, and Renato Contreras. "Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions." Tetrahedron 59, no. 17 (2003): 3117–25. http://dx.doi.org/10.1016/s0040-4020(03)00374-0.

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39

Roy, Ram Kinkar, V. Usha, Bhisma K. Patel, and Kimihiko Hirao. "Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors." Journal of Computational Chemistry 27, no. 6 (2006): 773–80. http://dx.doi.org/10.1002/jcc.20377.

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40

Akman, Feride. "Coumarin-based random copolymer." Journal of Thermoplastic Composite Materials 31, no. 6 (2017): 729–44. http://dx.doi.org/10.1177/0892705717720253.

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In this article, coumarin-based random copolymer which can be utilized for atom transfer radical polymerization was investigated both theoretically and experimentally. The thermal degradation mechanism and the activation energies ( Ea) were obtained by means of the Coats–Redfern (CR), Tang, and Flynn–Wall–Ozawa (FWO) methods. The thermal degradation reaction mechanism for random copolymer obeyed the phase boundary model (contracting volume, R3) of solid-state mechanism. The thermodynamic properties in the range from 100 K to 500 K have been obtained. The calculated HOMO–LUMO energy gap and ele

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41

Khan, Mohammad Firoz, Ridwan Bin Rashid, Md Aslam Hossain, and Mohammad A. Rashid. "Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)." Dhaka University Journal of Pharmaceutical Sciences 16, no. 1 (2017): 1–9. http://dx.doi.org/10.3329/dujps.v16i1.33376.

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Ab initio calculations were carried out to studysolvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of betulin. B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SM

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Morad, Razieh. "Nonlinear Optical Properties of Organic Molecules: A DFT Study." Journal of Physics: Conference Series 2970, no. 1 (2025): 012001. https://doi.org/10.1088/1742-6596/2970/1/012001.

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Abstract The organic materials have attracted many attentions particularly in terms of their nonlinear optical (NLO) performance, due to their growing and prospective applications in possible photonic devices. In this study, we used the density functional theory to study the polarizability (<α>), the anisotropy of the polarizability (<Δα>), ground- state dipole moment (μ) and the first-order hyperpolarizability (β) of the lycopene, caffeine and capsaicin molecules. We used the B3LYP levels of the theory with 6-311G(d,p) basis set. Also, the electronic properties of molecules, such

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Morales-Bayuelo*, Alejandro, Valentina Perez-Quinones, Zvikomborero Zinhumwe, and Praveen Mallri. "Evaluating the Efficacy of Different SARS-Cov-2 Drug Targets Using the Topo-Geometrical Superposition Algorithm, Molecular Docking and Chemical Reactivity Frameworks." Journal of Biomedical Research & Environmental Sciences 6, no. 5 (2024): 417–32. https://doi.org/10.37871/jbres2099.

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Introduction: The COVID-19 pandemic, an urgent global public health emergency, has resulted in millions of confirmed cases and deaths. Global healthcare systems face significant strain as facilities struggle to manage hospital capacities amid supply shortages. RdRp functions as the essential enzyme for viral replication through respiratory particles. The Food and Drug Administration recognizes Remdesivir as the only approved drug for COVID-19, yet scientists continue to explore additional treatment options. Methods: The research implemented Glide docking software to perform Standard Precision

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Nguyen Thi Thu, Ha, and Ha Nguyen Ngoc. "A theoretical study on the influence of non-metal (B, C, N, O, F) doping on the electronic and optical properties of graphitic carbon nitride (g-C3N4)." Vietnam Journal of Catalysis and Adsorption 9, no. 3 (2020): 69–74. http://dx.doi.org/10.51316/jca.2020.052.

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A robust and accurate tight-binding quantum chemical method (GFN2-xTB) was performed to study the electronic and optical properties of graphitic carbon nitride (g-C3N4) and g-C3N4 modified with non-metal atom (B, C, N, O, F). The vertical ionization potential, electron affinity and global electrophilicity indexes were calculated and analyzed. The obtained results show that the doping of B, C, N, O or F atom onto the surface g-C3N4 is favorable in terms of formation energy. The introduction of non-metal atoms raises the Lewis acidity of g-C3N4. The calculated UV-VIS spectra show that the doping

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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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Koffi, Aphouet Aurelie, N'guadi Blaise Allou, Mougo Andre Tigori, Teminfolo Yaya Soro, Albert Trokourey, and Paulin Marius Niamien. "Study of expired Fuclo 500 drug as an environmentally sustainable corrosion inhibitor." European Journal of Chemistry 14, no. 3 (2023): 353–61. http://dx.doi.org/10.5155/eurjchem.14.3.353-361.2443.

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This work deals with aluminium corrosion inhibition by expired drugs containing flucloxacillin in 1 M hydrochloric acid medium, using the gravimetric method and density functional theory. Weight loss results showed that the inhibitory efficiency of this compound increases with concentration and decreases with increasing temperature. The study also indicates that this molecule is adsorbed according to the modified Langmuir model (Villamil model). Furthermore, the thermodynamic parameters of adsorption (∆Goads, ∆Hoads, ∆Soads) and activation (Ea*, ΔHa*, ΔSa*) show that the adsorption is mixed ty

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Chen, Jin Y., Alexa Canchola, and Ying-Hsuan Lin. "Carbonyl Composition and Electrophilicity in Vaping Emissions of Flavored and Unflavored E-Liquids." Toxics 9, no. 12 (2021): 345. http://dx.doi.org/10.3390/toxics9120345.

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It has been demonstrated that propylene glycol (PG), vegetable glycerin (VG), and flavoring chemicals can thermally degrade to form carbonyls during vaping, but less is known about carbonyl emissions produced by transformation of flavoring chemicals and the interactive effects among e-liquid constituents. This study characterized carbonyl composition and levels in vaping emissions of PG-VG (e-liquid base solvents) and four e-liquid formulations flavored with trans-2-hexenol, benzyl alcohol, l-(-)-menthol, or linalool. Utilizing gas chromatography (GC)- and liquid chromatography (LC)-mass spect

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Małecka, Magdalena, Lilianna Chęcińska, Joachim Kusz, Marta Biernacka, and Bogumiła Kupcewicz. "Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors." Acta Crystallographica Section C Structural Chemistry 76, no. 3 (2020): 212–24. http://dx.doi.org/10.1107/s2053229620001503.

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The present study examines a series of flavanone and chalcone derivatives substituted with electron-withdrawing groups (Cl or Br) and electron-donating groups (OH, CH3 and OCH3), namely, 7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one, C17H16O3, 2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C15H11ClO2, 8-bromo-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H13BrO2, (2E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, C16H14O3,

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Robert Oluwaseyi Ogede, Nurudeen Abdulafeez Abdulrahman, and Dasola Airat Apata. "DFT computational study of pyridazine derivatives as corrosion inhibitors for mild steel in acidic media." GSC Advanced Research and Reviews 11, no. 3 (2022): 106–14. http://dx.doi.org/10.30574/gscarr.2022.11.3.0151.

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The molecular structures of two Pyridazine derivative;5-phenyl-6-ethyl-pyridazine-3-thione (PEPT) and 5-phenyl-6-ethylpridazine-3-one (PEPO) were simulated for corrosion inhibition efficiency using quantum chemical calculations based on density functional theory (DFT) at the B3LYP/6-31G* basis set level in order to compare the relationship between their molecular structure,electronic structure and inhibition potential.The quantum chemical properties for inhibition efficiency such as EHOMO (energy of the highest occupied molecular orbital), ELUMO (energy of the lowest unoccupied molecular orbit

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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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