Relevant bibliographies by topics / Chemical reactivity parameters

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers
  5. Reports

Academic literature on the topic 'Chemical reactivity parameters'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Chemical reactivity parameters"

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LIMA, Francisco José Santos, Roseane Maria de MELO, Ademir Oliveira da SILVA, and Cláudio César de Medeiros BRAGA. "MOLECULAR REACTIVITY PARAMETERS." Periódico Tchê Química 07, no. 4 (2007): 7–15. http://dx.doi.org/10.52571/ptq.v4.n07.2007.janeiro/1_pgs_7_15.pdf.

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The distribution of charge partial depends critically of the geometry and of the environment chemical. The parameters of reactivity molecular evaluate the contribution relative of the charge of either atom in the molecule in relation the all too much elements present. The association of these parameters with the geometry of the molecules becomes useful in the evaluation of the reactivities of the substances and in the interpretation of yours respective properties physical-chemistries. In this present work, were developed arguments theoretical for the parameters of reactivity molecular (PRM), t
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Maier, Joachim. "Chemical resistance and chemical capacitance." Zeitschrift für Naturforschung B 75, no. 1-2 (2020): 15–22. http://dx.doi.org/10.1515/znb-2019-0163.

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AbstractThe present contribution defines rigorously terms such as chemical resistance, chemical capacitance and exchange reactivity. Several examples of interest are presented whose treatments show the relevance of these parameters for chemistry, in particular for solid state chemistry.
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Romanovskaya, Irina, Victor Kuz’min, Olga Oseychuk, Eugeniy Muratov, Anatoliy Artemenko, and Sergei Andronati. "QSPR Analysis of Peroxidase Substrates Reactivity." Chemistry & Chemical Technology 3, no. 4 (2009): 255–61. http://dx.doi.org/10.23939/chcht03.04.255.

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Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS) methods. The electronic parameters of molecules, their lipophylicity, molecular refraction, and form parameters were used as descriptors for molecular structure. The obtained models allow to predict the reactivity of the new phenolic substrates with
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Pandey, Sarvesh Kumar, Mohammad Faheem Khan, Shikha Awasthi, Reetu Sangwan, and Sudha Jain. "A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid." Australian Journal of Chemistry 70, no. 3 (2017): 328. http://dx.doi.org/10.1071/ch16406.

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The topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory. To identify, characterize, and quantify efficiently, the non-covalent interactions of the atoms in the molecules have been investigated quantitatively using Bader's quantum theory of atoms-in-molecules (QTAIM) technique. The bond path is shown to persist for a range of weak H···H as well as C···H internuclear distances (in the range of
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Yu, X. L., Z. D. Tan, and X. Y. Wang. "Prediction of monomer reactivity parameters using quantum chemical descriptors." Journal of Structural Chemistry 53, no. 3 (2012): 443–48. http://dx.doi.org/10.1134/s0022476612030055.

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

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In this paper, azulenes substituted with thiophen– or furan–vinyl–pyridine are reported as heavy metal ligands in systems based on chemically modified electrodes. We undertook a computational study of their structures using density functional theory (DFT). Based on these computations, we obtained properties and key molecular descriptors related to chemical reactivity and electrochemical behavior. We investigated the correlation between some quantum parameters associated with the chemical reactivity and the complexing properties of the modified electrodes based on these ligands. The best correl
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Toscano, Jutta, H. J. Lewandowski, and Brianna R. Heazlewood. "Cold and controlled chemical reaction dynamics." Physical Chemistry Chemical Physics 22, no. 17 (2020): 9180–94. http://dx.doi.org/10.1039/d0cp00931h.

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N., Sharma, Bose B., Ar·chana, S. Bhatt S., and C. Chaudhry S. "Synthesis and reactivity of monochlorotetraphenoxoniobium(V) complexes." Journal of Indian Chemical Society Vol. 80, Oct 2003 (2003): 875–78. https://doi.org/10.5281/zenodo.5839257.

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Department of Chemistry, Himachal Pradesh University, Summer Hill, Shimla-171 005, India <em>E-mail : </em>ssbhatt2k @yahoo.com <em>Manuscript </em><em>received 21 November 2002, revised 6 May 2003, accepted 17 June 2003</em> Complexes of composition [NbCl(OAr<sup>i,ii</sup>)4] (OA<sup>i</sup> = OC<sub>6</sub>H<sub>4</sub>Bu<sup>t</sup>-4 and OAr<sup>ii</sup> = OC<sub>6</sub>H<sub>4</sub>OMe-4) have been synthesized by the reaction of NbCI<sub>5</sub> with four equivalents of 4-<em>t</em>-butyl and 4-methoxyphenol in CCI<sub>4</sub> and characterized. From the non-isothermal TG data, the kinet
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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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Vigneresse, Jean-Louis. "Chemical reactivity parameters (HSAB) applied to magma evolution and ore formation." Lithos 153 (November 2012): 154–64. http://dx.doi.org/10.1016/j.lithos.2012.03.014.

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Dissertations / Theses on the topic "Chemical reactivity parameters"

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Al-Saleh, Mohammad A. "Nonlinear Parameter Estimation for Multiple Site-Type Polyolefin Catalysts Using an Integrated Microstructure Deconvolution Methodology." Thesis, 2011. http://hdl.handle.net/10012/5818.

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The microstructure of polyolefins determines their macroscopic properties. Consequently, it is essential to predict how polymerization conditions will affect polyolefin microstructure. The most important microstructural distributions of ethylene/alfa-olefin copolymers made with coordination catalysts are their molecular weight (MWD), chemical composition (CCD), and comonomer sequence length (CSLD). Several mathematical models have been developed to predict these microstructural distributions; reliable techniques to estimate parameters for these models, however, are still poorly developed, espe
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Book chapters on the topic "Chemical reactivity parameters"

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Tan-Sien-Hee, L., D. Lavabre, J. C. Micheau, and G. Levy. "Determination of Thermodynamic and Spectral Parameters of a Thermochromic Equilibrium by UV/VIS Spectroscopy in Different Solvents." In Chemical Reactivity in Liquids. Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-1023-5_10.

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Pyeon, Cheol Ho. "Neutronics of Lead and Bismuth." In Accelerator-Driven System at Kyoto University Critical Assembly. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-0344-0_7.

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AbstractCross-section uncertainties of Pb and Bi isotopes could consequently affect the precision of nuclear design calculations of preliminary analyses, before the actual operation of upcoming ADS, since Pb and Bi are composed partly of coolant material (lead-bismuth eutectic: LBE) in ADS facilities. The main characteristics of LBE in ADS are recognized as follows: chemically inactive; high boiling point mechanically; excellent neutron economy caused by large scattering cross sections. From the viewpoint of neutronics, LBE exerts considerable impact on nuclear design parameters for numerical
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Law, D. W., C. Gunasekara, and S. Setunge. "Use of Brown Coal Ash as a Replacement of Cement in Concrete Masonry Bricks." In Lecture Notes in Civil Engineering. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-3330-3_4.

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AbstractPortland cement production is not regarded as environmentally friendly, because of its associated high carbon emissions, which are responsible for 5% of global emissions. An alternative is to substitute fly ash for Portland cement. Australia has an abundance of brown coal fly ash, as it is the main source of primary energy in the State of Victoria. Currently, the majority of this material is stored in landfills and currently there is no commercial use for it in the cement industry because brown coal fly ash cannot be used as a direct replacement material for Portland cement due to the
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Dhaundiyal, Alok, Suraj B. Singh, and Muammel M. Hanon. "Comparative Evaluation of Crisp and Fuzzy Schemes to Solve Chemical Kinetic Models." In Advanced Fuzzy Logic Approaches in Engineering Science. IGI Global, 2019. http://dx.doi.org/10.4018/978-1-5225-5709-8.ch007.

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This study investigates the application of the crisp and the fuzzy schemes to evaluate the kinetic parameters of thermal decomposition of biomass. A distributed reactivity model is considered for the demonstration of mathematical methods for pyrolysis of biomass. The numerical solution is assessed on the assumption that it follows Laplace's method for asymptotic evaluation of integral. A parabolic regime of temperature is subjected to examination by the thermal analysis. The relevant parameters and variables related to biomass and distribution function are assessed on the basis of crisp and fu
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Praveena, D., P. Venkata Ramana Rao, and K. Srishailam. "SPECTROSCOPIC AND DFT STUDY OF (1R, 2R*, 4S*)-5-(5,5-DIMETHYL-1,3-DIOXAN-2-yl)- 8,8-DIMETHOXY-7-OXOBICYCLO[2.2.2]oct-5-en-2-yl CYANIDE." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 22. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs22p2ch9.

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Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R*,2R*,4S*)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy -7-oxobicyclo [2.2.2]oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated and compared with its corresponding experimental values of DDO. To understand the origin of chemical reactivity and Ultraviolet-Visible spectrum, FMO parameters measured. Non-linear optical parameters were calculated.
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Quintana-Crespo E., Redolfi E., and Zeballos M. "Lime reactivity of loessic soils obtained by conductivity measurements." In Proceedings of the 16th International Conference on Soil Mechanics and Geotechnical Engineering. IOS Press, 2005. https://doi.org/10.3233/978-1-61499-656-9-1261.

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In order to determine lime reactivity of loessic sediments, electrical conductivity measurements on a saturated solution of calcium hydroxide and soil were taken. Different curves were obtained that allowed the definition of values of immediate reactivity and time-depending reactivity, related to the cationic change and pozzolanic reactions respectively. Three different zones were delimited in the time-conductivity curves, where special physical-chemical phenomena predominate. With the form of the curves and the calculation of the reactivity parameters, an appropriate scale of values for the c
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Maskill, Howard. "Molecular mechanisms and reaction rates." In Structure and Reactivity in Organic Chemistry. Oxford University Press, 1999. http://dx.doi.org/10.1093/hesc/9780198558200.003.0002.

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This chapter examines molecular mechanisms and reaction rates. The principal technique for the investigation of mechanisms of chemical reactions is chemical kinetics. It is really a group of techniques. Their common feature involves measurements of rates of reactions. The strategy in the elucidation of mechanisms is used to carry out exploratory investigations, produce a tentative mechanism, predict some consequences from the mechanism, then investigate those consequences. The initial evidence will be used for product analysis. A provisional mechanism which accounts for the products is then pr
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Venkata Ramana Rao, P., and K. Srishailam. "DFT SIMULATION OF UV-VISIBLE SPECTRA AND NLO CHARACTERISTICS OF 2, 5- AND 2, 6-DIHYDROXYTOLUENES." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 22. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs22p2ch6.

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UV-Visible signals were simulated for 2, 5-dihydroxytoluene (5DHT) and 2; 6-dihydroxytoluene (6DHT), Frontier molecular orbital (FMO) technique was employed to understand the origin of Ultraviolet-Visible spectra and chemical reactivity of the samples. Non-linear optical parameters like dipole moment and hyperpolarizability were calculated. DFT/B3LYP/6-311++G (d,p) level of speculation was used for computations of 5DHT and 6DHT.
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Mittal, Soni. "THEORETICAL EXPLORATION OF THE ELECTRONIC PROPERTIES AND REACTIVITY OF NITROGEN-CONTAINING HETEROCYCLES." In Advances in Chemical Science: Exploring New Frontiers. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/nbennurch160.

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This research is concerned with a theoretical exploration of the electronic properties and reactivity of nitrogen-containing heterocycles, pivotal constituents in organic chemistry. Employing advanced quantum chemical methods, we conducted a detailed molecular orbital analysis, unraveling the intricate electronic structures and distribution of electron density in these compounds. Through case studies, we demonstrated the profound impact of substituents on electronic properties and reactivity, showcasing predictive models and quantitative parameters. Molecular dynamics simulations provided dyna
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Silvi, Bernard, Isabelle Fourré, and Mohammad Esmail Alikhani. "Chapter 4 Classification of control space parameters for topological studies of reactivity and chemical reactions." In Theoretical and Computational Chemistry. Elsevier, 2007. http://dx.doi.org/10.1016/s1380-7323(07)80005-7.

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Conference papers on the topic "Chemical reactivity parameters"

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Haque, Jiyaul, Vandana Srivastava, and Ma Quraishi. "Phenylalanine Derived Zwitterion as Novel Corrosion Inhibitor for Mild Steel in 1M HCl: Electrochemical, Surface and DFT Studies." In CORROSION 2019. NACE International, 2019. https://doi.org/10.5006/c2019-12800.

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Abstract The Phenylalanine based corrosion inhibitor 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-5-methyl-3-phenylpropanoate (IP) was synthesized by the condensation of phenylalanine, 2-oxopropanal, and formaldehyde and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitor was studied by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), Surface and DFT methods. The results show the studied IP is an effective inhibitor which showed the maximum inhibition efficiency of 96.08% at concentration 200pp
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Sachdeva, Ritika, Prabhjot Kaur, V. P. Singh, and G. S. S. Saini. "Computational study of frontier orbitals, moments, chemical reactivity and thermodynamic parameters of sildenafil." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946347.

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Pfaendtner, Jim, Linda J. Broadbelt, and Q. Jane Wang. "Quantum Chemical Studies of Free-Radical, Hindered Phenol Stabilizers." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64007.

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Quantum chemical investigations of the action of hindered phenol radical stabilizers in lubricant degradation chemistry have been completed. We are currently developing the first mechanistic models of lubricant degradation with the aim of including the chemistry of additives such as radical stabilizers that are found in commercial lubricant formulations. A key component of development of these models is obtaining reliable estimates of the kinetic parameters for all reactions. Specifically, rate constants and structure-reactivity correlations for the interaction of hindered phenol radical stabi
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Tang, Meng, Yuanjiang Pei, Yu Zhang, Michael Traver, and Jeffrey Naber. "Effect of Fuel Chemical and Physical Properties on Spray and Ignition Characteristics Under Heavy-Duty Diesel Engine Conditions." In ASME 2019 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/icef2019-7266.

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Abstract Spray combustion in compression ignition (CI) engines is a complex physical-chemical phenomenon. The differences in key fuel properties between gasoline range fuels and diesel, including the distillation temperature ranges and fuel reactivity, affect spray formation and combustion. To understand the impact of these fuel effects, this study aims at a thorough computational investigation involving variations in both the fuel physical and chemical properties. Physical properties include latent heat of vaporization, specific heat capacity, density, vapor pressure, viscosity, and surface t
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Sesselmann, W., E. Hudeczek, and F. Bachmann. "Reaction of Silicon with Chlorine and UV Laser Induced Chemical Etching Mechanisms." In Microphysics of Surfaces, Beams, and Adsorbates. Optica Publishing Group, 1989. http://dx.doi.org/10.1364/msba.1989.wc9.

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Reaction of silicon with chlorine is studied by angle-resolved X-ray photoelectron spectroscopy. Chlorine surface concentration and penetration depth are determined. Excimer laser induced etching exhibits specific differences at 308nm and 248nm radiation. At 308nm the etch rates are strongly affected by gas phase parameters like chlorine gas pressure and gas flow. At 248nm higher etch rates are observed and the reactivity of silicon with molecular chlorine turns out to be rate limiting.
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Wang, Rong, Ronghui Ma, Govindhan Dhanaraj, Yi Chen, and Michael Dudley. "Computational Study of SiC Halide Chemical Vapor Deposition System." In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-43403.

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Halide CVD (HCVD) is recently employed to grow SiC epitaxial layers using SiCl4/C3H8/H2 mixtures in an effort to achieve high deposition rates. The introduction of the chlorinated species allows the formation of more stable species SiCl2 while maintaining high surface reactivity, thus avoiding the silicon gas phase nucleation that has been widely reported in conventional CVD process using SiH4/C3H8/H2. However, the difficulties in reducing defect density and controlling the electrical properties of the material present a significant technical obstacle for HCVD of SiC. In experimental growth, t
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Salahi, Mohammad Mahdi, Amin Mahmoudzadeh Andwari, Alireza Kakoee, et al. "Novel Chemical Kinetics Mechanism for Robust Simulation of Multi-Component Fuel Blends in Engine Conditions." In Conference on Sustainable Mobility. SAE International, 2024. http://dx.doi.org/10.4271/2024-24-0035.

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&lt;div class="section abstract"&gt;&lt;div class="htmlview paragraph"&gt;Ammonia, with its significant hydrogen content, offers a practical alternative to pure hydrogen in marine applications and is easier to store due to its higher volumetric energy density. While Ammonia's resistance to auto-ignition makes it suitable for high-compression ratio engines using pre-mixed charge, its low flame speed poses challenges. Innovative combustion strategies, such as dual-fuel and reactivity-controlled compression ignition (RCCI), leverage secondary high-reactivity fuels like diesel to enhance Ammonia c
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Zhu, Xiaoyang. "Laser Probe Of Surface Reaction Dynamics." In Laser Applications to Chemical and Environmental Analysis. Optica Publishing Group, 1998. http://dx.doi.org/10.1364/lacea.1998.ltub.5.

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Understanding surface chemical kinetics is essential to the advancement of the frontiers of many vital technologies, such as semiconductor device fabrication and heterogeneous catalysis. This indisputable driving force, along with the rapid development of a large repertoire of atomic, molecular, and structural sensitive surface probes, has been responsible for the built-up of an immense literature on the chemical pathways and kinetics of a large number of molecules on an equally large number of solid surfaces. A typical example of a surface chemical study may involve the identification of surf
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Guo, Jingni, Yu Wang, Ziling Zhou, et al. "Summary of Methods for Studying the Chemical States of Nuclides In Nuclear Energy Systems." In 2022 29th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icone29-90873.

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Abstract The chemical states of nuclides affect their physical and chemical properties including thermal conductivity, melting point, adsorption and desorption behavior, diffusion process, and chemical reactivity. It is an important issue in nuclear energy systems and spent fuel reprocessing. In this review, we summarize the theoretical calculations and experimental measurements to determine the chemical states of nuclides in nuclear energy systems. Software such as FactSage, HSC Chemistry and The Geochemist’s Workbench are generally used to determine the macroscopic-scale thermodynamic parame
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Craddock, Paul R., Jeffrey Miles, Sangcheol Yoon, Soham Sheth, and Laurent Mosse. "Geochemical Logging to Anticipate CO2 Reactions: New Reactivity Estimates and CO2 Storage Simulations." In 2024 SPWLA 65th Annual Symposium. Society of Petrophysicists and Well Log Analysts, 2024. https://doi.org/10.30632/spwla-2024-0140.

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Large-scale geological storage of CO2 is widely considered necessary to mitigate detrimental effects on the climate. Discussions of formation evaluation in carbon capture and storage (CCS) often focus on the central themes of capacity, injectivity, and containment. The chemical reactions induced by CO2 in rock-fluid systems are usually a secondary consideration, representing one of the less well-developed aspects of CO2 storage assessment. The impact of CO2-driven reactions can range from negligible to significant, depending on lithology and fluid composition. Water evaporates into dry CO2, en
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Reports on the topic "Chemical reactivity parameters"

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Banin, Amos, Joseph Stucki, and Joel Kostka. Redox Processes in Soils Irrigated with Reclaimed Sewage Effluents: Field Cycles and Basic Mechanism. United States Department of Agriculture, 2004. http://dx.doi.org/10.32747/2004.7695870.bard.

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The overall objectives of the project were: (a) To measure and study in situ the effect of irrigation with reclaimed sewage effluents on redox processes and related chemical dynamics in soil profiles of agricultural fields. (b) To study under controlled conditions the kinetics and equilibrium states of selected processes that affect redox conditions in field soils or that are effected by them. Specifically, these include the effects on heavy metals sorption and desorption, and the effect on pesticide degradation. On the basis of the initial results from the field study, increased effort was de
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