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Journal articles on the topic 'Global chemical reactivity'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Thames, Alexander B., William H. Brune, David O. Miller, et al. "Missing OH reactivity in the global marine boundary layer." Atmospheric Chemistry and Physics 20, no. 6 (2020): 4013–29. http://dx.doi.org/10.5194/acp-20-4013-2020.

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Abstract. The hydroxyl radical (OH) reacts with thousands of chemical species in the atmosphere, initiating their removal and the chemical reaction sequences that produce ozone, secondary aerosols, and gas-phase acids. OH reactivity, which is the inverse of OH lifetime, influences the OH abundance and the ability of OH to cleanse the atmosphere. The NASA Atmospheric Tomography (ATom) campaign used instruments on the NASA DC-8 aircraft to measure OH reactivity and more than 100 trace chemical species. ATom presented a unique opportunity to test the completeness of the OH reactivity calculated f

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2

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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3

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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4

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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5

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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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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7

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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Schmieder, P., Ovanes Mekenyan, Steven Bradbury, and G. Veith. "QSAR prioritization of chemical inventories for endocrine disruptor testing." Pure and Applied Chemistry 75, no. 11-12 (2003): 2389–96. http://dx.doi.org/10.1351/pac200375112389.

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Binding affinity between chemicals and the estrogen receptor (ER) serves as an indicator of the potential to cause endocrine disruption through this receptor-mediated endocrine pathway. Estimating ER-binding affinity is, therefore, one strategic approach to reducing the costs of screening chemicals for potential risks of endocrine disruption. While measuring ER binding with in vitro assays may be the first choice in prioritizing chemicals for additional in vitro or in vivo estrogenicity testing, the time and costs associated with screening thousands of chemicals is prohibitive. Recent advances

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9

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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10

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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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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12

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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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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14

Garcia-Borràs, Marc, Sílvia Osuna, Josep M. Luis, Marcel Swart, and Miquel Solà. "The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes." Chem. Soc. Rev. 43, no. 14 (2014): 5089–105. http://dx.doi.org/10.1039/c4cs00040d.

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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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16

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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17

RAGAVI.R, RAJESH.P, VIGNESH.N, and BASKARAN.M. "Molecular Geometry, Bond Length, Bond Angle, FT-IR, UV Visible, HOMO-LUMO of 1,3-diphenyl-3-(phenylamino) propan-1-one by Using Density Functional Theory." World Journal of Advanced Research and Reviews 26, no. 3 (2025): 826–37. https://doi.org/10.30574/wjarr.2025.26.3.2253.

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The quantum chemical calculations of organic compound 1,3-diphenyl-3-(phenylamino) propan-1-one has been performed by density functional theory (DFT) using the B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. The global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The computational studies, via optimization of molecular geometry, stimulated vibrational frequency, UV-Vis absorbance, different partial atomic charges, surface analyses, bond Len

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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 (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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20

Carter, Therese S., Colette L. Heald, Jesse H. Kroll, et al. "An improved representation of fire non-methane organic gases (NMOGs) in models: emissions to reactivity." Atmospheric Chemistry and Physics 22, no. 18 (2022): 12093–111. http://dx.doi.org/10.5194/acp-22-12093-2022.

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Abstract. Fires emit a substantial amount of non-methane organic gases (NMOGs), the atmospheric oxidation of which can contribute to ozone and secondary particulate matter formation. However, the abundance and reactivity of these fire NMOGs are uncertain and historically not well constrained. In this work, we expand the representation of fire NMOGs in a global chemical transport model, GEOS-Chem. We update emission factors to Andreae (2019) and the chemical mechanism to include recent aromatic and ethene and ethyne model improvements (Bates et al., 2021; Kwon et al., 2021). We expand the repre

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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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Tuma Musa, Amar, and Khalida Abaid. "Theoretical Investigation on Biological Activity of Imidazole Derivatives [Carbenzim, Mebendazole] by using (DFT) and (PM3) Methods." Al-Nahrain Journal of Science 24, no. 2 (2021): 1–8. http://dx.doi.org/10.22401/anjs.24.2.01.

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The theoretical study represents an essential preliminary stage for the start of any industry, as it gives a theoretical description of the properties of compounds (chemical, physical and biological properties)without conducting research to find out about this and the least cost. Through the theoretical study, we extract a clear picture of the chemical compounds before starting to manufacture them to know the extent of their impact on human health and their chemical and biological effectiveness. Using the Density Functional Theory (DFT/B3LYP) with base 6-311G,throughGaussian 09 program, the op

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Kumar, M. Dinesh, P. Rajesh, R. Priya Dharsini, and M. Ezhil Inban. "Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory." Asian Journal of Chemistry 32, no. 2 (2019): 401–7. http://dx.doi.org/10.14233/ajchem.2020.22444.

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The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict ch

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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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Gharti Magar, Pima, Roshika Uprety, and Krishna Bahadur Rai. "First-Principles DFT Study of the Molecular Structure, Spectroscopic Analysis, Electronic Structures and Thermodynamic Properties of Ascorbic Acid." Himalayan Physics 11 (May 31, 2024): 28–40. http://dx.doi.org/10.3126/hp.v11i1.65329.

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We present an analysis of the optimized geometry, vibrational spectroscopic frequencies, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap, global reactivity parameters, molecular electrostatic potential (MEP), electrostatic potential (ESP), electronic density (ED), density of states (DOS), Mulliken charges and thermodynamic properties of Ascorbic acid (C6H8O6) using the density functional theory (DFT) with B3LYP/6-311G(d,p) basis set. Various vibrational modes including C-C and C-H stretching vibrations were observed and identified. Along with

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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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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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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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Shweta, Eram Khan, Poonam Tandon, Purnima Bharti, Padam Kumar, and Rakesh Maurya. "Experimental and quantum chemical studies on the structure and vibrational spectra of cearoin (a neoflavonoid)." Canadian Journal of Physics 95, no. 10 (2017): 905–15. http://dx.doi.org/10.1139/cjp-2016-0847.

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In the present investigation, the natural product cearoin is studied by both experimental and theoretical methods. It is classified as a family of neoflavonoid and is widely used as a local anti-inflammatory, antibiotic, and antiallergic substance. To obtain detailed information about the discussed molecule, a number of experiments have been performed by various techniques including infrared, Raman, and ultraviolet–visible spectroscopy. Quantum chemical calculations were also performed for a clear interpretation and analysis of the results. HOMO–LUMO energy band gap gives a valuable understand

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Guo, Hao, Clare M. Flynn, Michael J. Prather, et al. "Heterogeneity and chemical reactivity of the remote troposphere defined by aircraft measurements." Atmospheric Chemistry and Physics 21, no. 18 (2021): 13729–46. http://dx.doi.org/10.5194/acp-21-13729-2021.

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Abstract. The NASA Atmospheric Tomography (ATom) mission built a photochemical climatology of air parcels based on in situ measurements with the NASA DC-8 aircraft along objectively planned profiling transects through the middle of the Pacific and Atlantic oceans. In this paper we present and analyze a data set of 10 s (2 km) merged and gap-filled observations of the key reactive species driving the chemical budgets of O3 and CH4 (O3, CH4, CO, H2O, HCHO, H2O2, CH3OOH, C2H6, higher alkanes, alkenes, aromatics, NOx, HNO3, HNO4, peroxyacetyl nitrate, other organic nitrates), consisting of 146 494

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Muller, Jennifer B. A., Thomas Elste, Christian Plass-Dülmer, et al. "A novel semi-direct method to measure OH reactivity by chemical ionization mass spectrometry (CIMS)." Atmospheric Measurement Techniques 11, no. 7 (2018): 4413–33. http://dx.doi.org/10.5194/amt-11-4413-2018.

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Abstract. An operational chemical ionization mass spectrometer (CIMS) for hydroxyl radical (OH) and sulfuric acid (H2SO4) concentration measurements was adapted to include observations of OH reactivity, which is the inverse of OH lifetime, for long-term monitoring at the Global Atmosphere Watch (GAW) site Hohenpeissenberg (MOHp), Germany. OH measurement using CIMS is achieved by reacting OH with SO2, leading to the production of H2SO4, which is then detected. The adaptation for OH reactivity consists of the implementation of a second SO2 injection, at a fixed point further down flow in the sam

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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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More, S., O. Patil, S. Chillargikar, D. Lalasangi, and S. M. Hanagodimath. "DFT-Based Quantum Chemical Analysis of Coumarin Derivatives." Nucleus 62, no. 1 (2025): 37–46. https://doi.org/10.71330/thenucleus.2025.1445.

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The goal of the current work is to use density functional theory (DFT) at the B3LYP level of theory, using a basis set of 6-311++G (d, p), to comprehend the physical and chemical characteristics of 6-Methoxy-4-(4-nitro-phenoxy methyl)-chromen-2-one (6MNPM) and 1-(4-nitro-phenoxy methyl)-benzo[f]-chromen-3-one (4NPMB) of coumarin derivatives. Bond lengths and bond angles, two geometrical parameters, are calculated for coumarin derivatives. We have estimated the frontier molecular orbitals (FMO). Furthermore, to shed light on the stability and chemical reactivity of coumarin derivatives, the glo

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Mohandass, P., S. Perumal, S. T. R. Dhanasekaran, P. Padmavathi, and K. K. Mothilal. "Spectroscopic Investigations, Computational Studies and Molecular Properties of Naphthalene Derivatives." Shanlax International Journal of Arts, Science and Humanities 9, S1-May (2022): 47–69. http://dx.doi.org/10.34293/sijash.v9is1-may.5944.

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Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) and 1-nitroso-2-naphthol (nnol) using both Ab initio HF and DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties and vibrational spectra of nsa, nnol and npa were calculated and analyzed. Geometrical optimizations of the nsa, nnol and npa molecules were done by Density Functional Theory (DFT) using the B3LYP function and Hartree-Fock (HF) level with 6-311++G(d,2p) basis set. The optimized molecular geomet

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35

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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36

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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37

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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Abstract:

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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38

Hacker, Stephan M., Keriann M. Backus, Michael R. Lazear, Stefano Forli, Bruno E. Correia, and Benjamin F. Cravatt. "Global profiling of lysine reactivity and ligandability in the human proteome." Nature Chemistry 9, no. 12 (2017): 1181–90. http://dx.doi.org/10.1038/nchem.2826.

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Baydere Demir, Cemile. "DFT studies of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate compound." Düzce Üniversitesi Bilim ve Teknoloji Dergisi 13, no. 3 (2025): 1072–88. https://doi.org/10.29130/dubited.1552103.

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In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically. Molecular geometry (bond length, bond angle), electronic properties (electronegativity, chemical potential, global hardness, global softness), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charge were calculated using the density functional theory DFT/B3LYP method 6−311G++(d,p) level of theory. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orb

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Li, Guangbi, Wei Liu, Chenliang Ye, Xiaoyun Li, and Chuan-Ling Si. "Chemocatalytic Conversion of Cellulose into Key Platform Chemicals." International Journal of Polymer Science 2018 (August 14, 2018): 1–21. http://dx.doi.org/10.1155/2018/4723573.

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Chemocatalytic transformation of lignocellulosic biomass to value-added chemicals has attracted global interest in order to build up sustainable societies. Cellulose, the first most abundant constituent of lignocellulosic biomass, has received extensive attention for its comprehensive utilization of resource, such as its catalytic conversion into high value-added chemicals and fuels (e.g., HMF, DMF, and isosorbide). However, the low reactivity of cellulose has prevented its use in chemical industry due to stable chemical structure and poor solubility in common solvents over the cellulose. Rece

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Rydel-Ciszek, Katarzyna. "DFT Studies of the Activity and Reactivity of Limonene in Comparison with Selected Monoterpenes." Molecules 29, no. 7 (2024): 1579. http://dx.doi.org/10.3390/molecules29071579.

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Nowadays, the effective processing of natural monoterpenes that constitute renewable biomass found in post-production waste into products that are starting materials for the synthesis of valuable compounds is a way to ensure independence from non-renewable fossil fuels and can contribute to reducing global carbon dioxide emissions. The presented research aims to determine, based on DFT calculations, the activity and reactivity of limonene, an organic substrate used in previous preparative analyses, in comparison to selected monoterpenes such as cymene, pinene, thymol, and menthol. The influenc

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42

FARROKHNIA, MARYAM, IRAJ NABIPOUR, and AFSHAR BARGAHI. "A THEORETICAL STUDY OF DACTYLYNE STEREOISOMERS: A MARINE NATURAL PRODUCT FROM APLYSIA DACTYLOMELA." Journal of Theoretical and Computational Chemistry 11, no. 04 (2012): 833–53. http://dx.doi.org/10.1142/s0219633612500575.

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Dactylyne is an acetylenic dibromochloro ether from the Persian Gulf sea hare, Aplysia dactylomela. As a result of its unique structure and nontoxic nature; it has been known as a promising pharmacological substance of marine origin. A theoretical study of dactylyne and its stereoisomers, initiated in the hope of understanding more details of its action, is reported here. In the present research, for the first time, a density functional theory (DFT) calculation has been performed on the stereoisomers of dactylyne to determine the most stable configurations in gas phase. The HOMO–LUMO gap, glob

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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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Sert, Yusuf. "Exploring the Structural and Electronic Features of Quinethazone Using DFT." Bozok Journal of Science 3, no. 1 (2025): 60–65. https://doi.org/10.70500/bjs.1678446.

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A comprehensive quantum chemical analysis of the Quinethazone molecule was carried out using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The molecular geometry was optimized to determine the most stable structure and its corresponding minimum energy. Key structural parameters, including bond lengths and bond angles, were analyzed to characterize the internal geometry of the molecule. Additionally, electronic descriptors such as—the dipole moment and molecular symmetry were evaluated to assess its polarity and spatial configuration. Frontier molecular orbitals (FMOs-HOMO a

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Ganiev, B., U. Mardonov, and Zh Ashurov. "STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE." BULLETIN of the L.N. Gumilyov Eurasian National University. Chemistry. Geography. Ecology Series 142, no. 1 (2023): 31–36. http://dx.doi.org/10.32523/2616-6771-2023-142-1-31-36.

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This paper presents the results of DFT analysis and electron-structural and coordination properties, boundary molecular orbitals and descriptors of global reactivity of various forms of glutamine, using quantum-chemical calculation. For glutamine, the MEP was calculated using the DFT/B3LYP program, the basis 6-311G++(d,p) and the surface of the molecular electrostatic potential was constructed

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Ganiev, B., U. Mardonov, and Zh Ashurov. "STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE." BULLETIN of L.N. Gumilyov Eurasian National University. CHEMISTRY. GEOGRAPHY. ECOLOGY Series 142, no. 1 (2023): 29–35. http://dx.doi.org/10.32523/2616-6771-2023-142-1-29-35.

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This paper presents the results of DFTanalysis and electron-structural and coordination properties, boundary molecular orbitals and descriptors of global reactivity of various forms of glutamine, using quantum-chemical calculation.For glutamine, the MEP was calculated using the DFT/B3LYP program, the basis 6-311G++(d,p) and the surface of the molecular electrostatic potential was constructed

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47

Albuquerque, Dener da Silva, Dulce Maria de Araújo Melo, Rodolfo Luiz Bezerra de Araújo Medeiros, et al. "Evaluating the reactivity of CuO-TiO2 oxygen carrier for energy production technology with CO2 capture." Research, Society and Development 10, no. 12 (2021): e514101220596. http://dx.doi.org/10.33448/rsd-v10i12.20596.

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Chemical looping combustion (CLC) processes have been shown to be promising and effective in reducing CO2 production from the combustion of various fuels associated with the growing global demand for energy, as it promotes indirect fuel combustion through solid oxygen carriers (SOC). Thus, this study aims to synthesize, characterize and evaluate mixed copper and titanium oxide as a solid oxygen carrier for use in combustion processes with chemical looping. The SOC was synthesized based on stoichiometric calculations by the polymeric precursor method and characterized by: X-ray fluorescence (XR

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Mendoza-Huizar, Luis Humberto. "Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors." Journal of Chemistry 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/751527.

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We have calculated global and local DFT reactivity descriptors for isoproturon, diuron, linuron, and chlorotoluron herbicides at the MP2/6-311++G(2d,2p) level of theory. The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks. On the other hand, electrophilic, nucleophilic, and free radical attacks on isoproturon may cause the elimination of isopropyl fragment.

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Costa, Romário Cezar Pereira da, Rebecca Araújo Barros do Nascimento, Dulce Maria de Araújo Melo, et al. "Development of CuO-based oxygen carriers supported on diatomite and kaolin for chemical looping combustion." Research, Society and Development 10, no. 4 (2021): e15110412831. http://dx.doi.org/10.33448/rsd-v10i4.12831.

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Chemical Looping Combustion (CLC) technology has emerged as a promising alternative capable of restricting the effects of global warming due to anthropogenic gas emissions, especially CO2, through its inherent capture. This study aims to synthesize and evaluate Cu-based oxygen carriers supported on natural materials such as diatomite and kaolin, through the incipient wet impregnation method for CLC process applications. Oxygen carriers were characterized by X-ray diffraction (XRD), temperature-programmed reduction (TPR), and scanning electron microscopy with surface energy dispersive x-ray spe

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Hsu, Ku-Lung, Adam L. Borne, Jeffrey W. Brulet, et al. "Global targeting of functional (phospho)tyrosines using sulfur-triazole exchange chemistry." Journal of Immunology 204, no. 1_Supplement (2020): 159.44. http://dx.doi.org/10.4049/jimmunol.204.supp.159.44.

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Abstract Chemoproteomic probes serve as valuable tools to study and perturb protein function on a global scale. Despite advances in methodologies for cysteine and lysine profiling, a large fraction of the human proteome remains inaccessible with current activity-based probes. Here, we describe development and application of sulfur-triazole exchange (SuTEx) chemistry for developing covalent probes with broad applications for chemical proteomics. We show modifications to the triazole leaving group can produce sulfonyl probes with high chemoselectivity for tyrosines over other nucleophilic amino

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