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Journal articles on the topic 'Chemical reactivity parameters'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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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

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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11

Rojas, Andrés, Juan Barraza, and Richelieu Barranco. "A new reaction rate constant for char combustion- formulation." Revista Facultad de Ingeniería Universidad de Antioquia, no. 45 (December 13, 2013): 7–16. http://dx.doi.org/10.17533/udea.redin.17961.

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This paper shows the development and formulation of a new reaction rate constant of combustion for pulverized coal. The chemical reaction rate was considered as a function of coal intrinsic reactivity and fuel mass for a reaction order n. The equation for reaction rate constant was developed by dimensional analysis using the Rayleigh method. This equation is new, dimensionless and shows the dependency of the chemical reactivity on coal parameters such as maceral and mineral composition; char parameters, including specify surface area and apparent density, devolatilization time, temperature, an

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Bains, William, Janusz Jurand Petkowski, and Sara Seager. "A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals." Data 6, no. 3 (2021): 24. http://dx.doi.org/10.3390/data6030024.

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We describe a dataset of the quantitative reactivity of organic chemicals with concentrated sulfuric acid. As well as being a key industrial chemical, sulfuric acid is of environmental and planetary importance. In the absence of measured reaction kinetics, the reaction rate of a chemical with sulfuric acid can be estimated from the reaction rate of structurally related chemicals. To allow an approximate prediction, we have collected 589 sets of kinetic data on the reaction of organic chemicals with sulfuric acid from 262 literature sources and used a functional group-based approach to build a

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13

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

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

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14

Shrinivas, K., Rahul P. Kulkarni, Saif Shaikh, et al. "Prediction of Reactivity Ratios in Free Radical Copolymerization from Monomer Resonance–Polarity (Q–e) Parameters: Genetic Programming-Based Models." International Journal of Chemical Reactor Engineering 14, no. 1 (2016): 361–72. http://dx.doi.org/10.1515/ijcre-2014-0039.

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AbstractThe principal deficiency of the widely utilized Alfrey–Price (AP) scheme for computing reactivity ratios in the widely used free radical copolymerization is that it ignores important factors, such as the steric effects. This often leads to inaccurate reactivity ratio predictions by AP model. Accordingly, in this study, exclusively data-driven, Q–e parameter-based new models have been developed for the reactivity ratio prediction in free radical copolymerization. In the model development, a novel artificial intelligence formalism known as “genetic programming (GP)” that performs symboli

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15

Zhao, Li Hong, Xi Jie Chu, and Shao Juan Cheng. "Kinetic Study of CO₂ Gasification of Coal Chars." Advanced Materials Research 550-553 (July 2012): 2754–57. http://dx.doi.org/10.4028/www.scientific.net/amr.550-553.2754.

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The CO2 gasification of three coal chars were investigated for determining the gasification reactivity and the kinetic parameters. Experiments were conducted in a fluidized-bed reactor at temperature of 1173 k, 1273 k and 1373 k at atmospheric pressure. Gasification kinetic parameters of the samples were determined using Homogeneous model and shrinking-core model. It is found that the gasification reaction under chemical-reaction-rate control, the gasification reactivity of coal char are strongly dependent on the rank of coals and gasification temperature. Both models could describe CO2 gasifi

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16

Ungureanu, Eleonora-Mihaela, Cornelia Elena Musina (Borsaru), Ovidiu-Teodor Matica, Raluca Isopescu, Gabriela Stanciu, and Amalia Stefaniu. "Studies on Rhodanine Derivatives for Estimation of Chemical Reactivity Parameters by DFT." Symmetry 17, no. 3 (2025): 444. https://doi.org/10.3390/sym17030444.

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Chemically modified electrodes based on derivatives of 2-thioxothiazolidin-4-one were mentioned as possible solutions for heavy metal (HM) ions heterogeneous recognition. Such ligands form thin films with reversible responses in the ferrocene redox probe with a well-defined symmetrical peak and symmetrical values for the anodic and cathodic currents. Their selectivity in coordinating HM ions was proven. In this paper, a computer-added study was performed using density functional theory (DFT) based on two methods, B3LYP and ωB97XD, to arrive at a better inside of their structure. Properties rel

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17

Dolák, Dušan, Karel Dvořák, and Jaroslav Bureš. "Effect of Firing Temperature on Reactivity and Sedimentation Volume of Different Types of Limestones." Materials Science Forum 908 (October 2017): 45–50. http://dx.doi.org/10.4028/www.scientific.net/msf.908.45.

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Limestone as a natural rock tends to have various parameters. Variation in parameters, as well as firing temperature have significant impact on key properties of quicklime. Sedimentation volume and reactivity determine quality of quicklime in building industry. This paper is focused on monitoring the reactivity and sedimentation volume of quicklime prepared from various types of limestone at different temperatures. Selection of limestones with high purity collected from various quarries around the world were characterized by porosity, chemical and petrographic composition. To create quicklime,

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18

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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19

Debolina, Paul, Deb Jyotirmoy, and Sarkar Utpal. "Chemical reactivity profile and bonding nature of cadmium chalcogenides fullerene." Journal of Indian Chemical Society Vol. 96, Jul 2019 (2019): 837–44. https://doi.org/10.5281/zenodo.5644612.

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Department of Physics, Assam University, Silchar-788 011, Assam, India <em>E-mail:</em> utpalchemiitkgp@yahoo.com <em>Manuscript received online 23 April 2019, revised and accepted 15 May 2019</em> We present a detailed density functional theory study on the structural properties, chemical reactivity parameters and bonding analysis of cadmium chalcogenide fullerenes (Cd<sub>12</sub>X<sub>12</sub>, X = S, Se, Te) and compared them to their pristine counterpart, C<sub>24</sub>. The energetic stability via cohesive energy per atom indicates that the fullerenes are stable. Bond length elongation o

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20

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

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

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21

GAVEAU, B., and M. MOREAU. "RESONANCE EFFECTS FOR CHEMICAL REACTIVITY IN COMPLEX MEDIA." International Journal of Bifurcation and Chaos 04, no. 05 (1994): 1297–309. http://dx.doi.org/10.1142/s0218127494000988.

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We study the effect of the stochastic time variations of the environment on the reaction rate constant of an elementary chemical reaction. The reaction is modelled by a one-dimensional stochastic process, which can belong to a very broad class. The short-range fluctuating interactions between the reacting complex and the solvent molecules are simulated by dichotomous barriers obeying a Poisson process, which can hinder the process. Then we relate the overall reaction constant to the reaction constant of the pure reactive process, in the absence of the barriers. We give exact results in the cas

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22

MARTÍNEZ-HUITLE, C. A., S. FERRO, and A. DE BATTISTI. "Electrochemical incineration of oxalic acid: Reactivity and engineering parameters." Journal of Applied Electrochemistry 35, no. 11 (2005): 1087–93. http://dx.doi.org/10.1007/s10800-005-9003-0.

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23

Edwards, P. M., M. J. Evans, K. L. Furneaux, et al. "OH reactivity in a South East Asian tropical rainforest during the Oxidant and Particle Photochemical Processes (OP3) project." Atmospheric Chemistry and Physics 13, no. 18 (2013): 9497–514. http://dx.doi.org/10.5194/acp-13-9497-2013.

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Abstract. OH (hydroxyl radical) reactivity, the inverse of the chemical lifetime of the hydroxyl radical, was measured for 12 days in April 2008 within a tropical rainforest on Borneo as part of the OP3 (Oxidant and Particle Photochemical Processes) project. The maximum observed value was 83.8 ± 26.0 s−1 with the campaign averaged noontime maximum being 29.1 ± 8.5 s−1. The maximum OH reactivity calculated using the diurnally averaged concentrations of observed sinks was ~ 18 s−1, significantly less than the observations, consistent with other studies in similar environments. OH reactivity was

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24

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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25

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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Filatov, I. E., V. V. Uvarin, E. V. Nikiforova, and D. L. Kuznetsov. "Investigation of the relative reactivity of volatile organic compounds in the air plasma of a pulsed corona discharge by the method of competing reactions." Journal of Physics: Conference Series 2064, no. 1 (2021): 012094. http://dx.doi.org/10.1088/1742-6596/2064/1/012094.

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Abstract A method for determining the relative reactivity of volatile organic compounds (VOCs) with respect to the air plasma of a pulsed corona discharge is proposed. It is based on the use of specially selected mixtures of organic compounds. The approach is based on the method of competing reactions: all components of the mixture are in equal conditions, so the relative reactivity can be determined with high accuracy using the gas chromatography. The parameters of scaling processes are proposed – plasma chemical yield, relative reactivity, formal reagent as a set of plasma components. In thi

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MOREAU, M., O. BÉNICHOU, C. LOVERDO, and R. VOITURIEZ. "STOCHASTIC SEARCH PROCESSES AND CHEMICAL REACTIVITY IN HETEROGENEOUS MEDIA." International Journal of Bifurcation and Chaos 19, no. 10 (2009): 3519–24. http://dx.doi.org/10.1142/s0218127409024955.

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Intermittent search processes alternate between two different stochastic motions in order to reach a given target. If the faster motion has a lower probability to detect the target, a question arises concerning the efficiency of both processes, and it may be possible to minimize the search time by a convenient choice of the parameters. This argument has been used to interpret observations in molecular biology or to explain the behavior of animals when searching for food. It can also have interesting consequences for the kinetics of reactions in heterogeneous media. In particular, the reaction

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Arya, B., P. Sachidanandan, and V. M. AnandaKumar. "Structural parameters of amphetamine: A DFT approach." Research Journal of Chemistry and Environment 28, no. 2 (2023): 86–99. http://dx.doi.org/10.25303/282rjce86099.

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The structural parameters of Amphetamine, a significant psychoactive drug, are investigated experimentally and computationally using spectroscopic and DFT methods. The molecule is subjected to optimization using the B3LYP functional with both 6-311+G (2d,p) and augmented cc-pVTZ basis sets. Resulting values are then compared against published crystal data for validation. Analysis of the Fourier Transform Infrared and Raman spectra is carried out with PED assignments and after scaling, the calculated spectral frequency values are verified with experimental spectra, revealing a favorable match b

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Lee, Byungju, Jaekyun Yoo, and Kisuk Kang. "Predicting the chemical reactivity of organic materials using a machine-learning approach." Chemical Science 11, no. 30 (2020): 7813–22. http://dx.doi.org/10.1039/d0sc01328e.

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Siddika, Ayesha, Ailar Hajimohammadi, Wahid Ferdous, and Veena Sahajwalla. "Roles of Waste Glass and the Effect of Process Parameters on the Properties of Sustainable Cement and Geopolymer Concrete—A State-of-the-Art Review." Polymers 13, no. 22 (2021): 3935. http://dx.doi.org/10.3390/polym13223935.

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Recent research has revealed the promising potential of using waste glass (WG) as a binder or inert filler in cement and geopolymer concrete to deliver economic and environmental benefits to the construction sector. However, the outcomes obtained by different research groups are scattered and difficult to compare directly because of isolated process parameters. In this study, the roles and impacts of WG and process parameters on the performance of WG-added cement and geopolymer concrete are critically reviewed. This study reveals that the chemical and mineralogical composition, and particle si

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31

Mohd Darus, D., H. Aimi Noorliyana, R. Azmi, and H. Kamarudin. "Reactions of Limestone on the Slaking Process under Different Conditions of Parameters." Materials Science Forum 819 (June 2015): 393–98. http://dx.doi.org/10.4028/www.scientific.net/msf.819.393.

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The reaction of limestone in the slaking process has been studied under different conditions of parameters such as calcination times, soaking times and particle sizes. The reactivity of quicklime was determined by recording temperature rise and the rate of temperature rise during the slaking process. The obtained ‘milk of lime’ is characterized using instrumental measurements such as X-ray fluorescence (XRF) to identify the chemical composition that exists in the sample. In this paper, the quicklime used during slaking test indicates the differential of temperature pattern which influences by

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Bhargava, Abhishek, Patrick Van Hees, Bjarne Husted, Antonio Rodolfo Junior, and Corina Neumeister. "Performance analysis of a heat transfer and sub-grid chemical reaction distributed activation energy model for fire simulations." Journal of Fire Sciences 37, no. 1 (2018): 18–46. http://dx.doi.org/10.1177/0734904118808009.

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A heat transfer and sub-grid chemical reaction kinetic model for solid phase combustion of a charring polymer is presented based on distributed reactivity modeling approach. The model is used to compute flammability parameters of a polymer sheet of a given thickness to simulate test results of a cone calorimeter experiment. Comparison of model simulations with cone calorimeter test data shows that it gives reasonable prediction of mass loss rate, heat release rate, and total heat released of poly-vinyl chloride (PVC) and ethyl vinyl acetate–aluminum tri-hydroxide (EVA-ATH). The solution of gov

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Edwards, P. M., M. J. Evans, K. L. Furneaux, et al. "OH reactivity in a South East Asian Tropical rainforest during the Oxidant and Particle Photochemical Processes (OP3) project." Atmospheric Chemistry and Physics Discussions 13, no. 2 (2013): 5233–78. http://dx.doi.org/10.5194/acpd-13-5233-2013.

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Abstract. OH reactivity, the reciprocal of its lifetime from reaction with its sinks, was measured for 12 days in April 2008 within a tropical rainforest on Borneo as part of the OP3 project. The maximum observed value was 83.8 &amp;pm; 26.0 s−1 with the campaign averaged noon-time maximum being 29.1 &amp;pm; 8.5 s−1. The maximum OH reactivity calculated using the campaign averaged noon-time concentrations of observed sinks was ~18 s−1, significantly less than the observations, consistent with other studies in similar environments. OH reactivity was dominated by reaction with isoprene.

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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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LIMA, Francisco José Santos; e., Jean Lucas Carvalho da SILVA, and Ademir Oliveira da SILVA. "MOLECULAR MODELING AND EVALUATION OF THERMAL, CONDUTIMETRIC AND SPECTRUM PROPERTIES OF ACID MALEIC FOR APPLICATION IN PROMISSORY CHEMICAL SYSTEMS." Periódico Tchê Química 16, no. 31 (2019): 937–43. http://dx.doi.org/10.52571/ptq.v16.n31.2019.937_periodico31_pgs_937_943.pdf.

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In this work the chemical properties of the maleic acid C4H4O4 were investigated, through the modeling and molecular reactivity parameters, pH measurements and acid-base equilibrium study using the RAZES 1.0 program, molar conductivity measurements, thermal analysis, uv-visible spectra and oscillator strength to evaluate their potential viability in forming promising complex chemical systems capable of transforming, via inter-system transfer, dispersed electromagnetic radiation into selective light emitting systems or converters of radiation into electricity. It has been observed that the coun

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Sabirov, Denis Sh, and Ottorino Ori. "Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations." Mathematics 8, no. 6 (2020): 968. http://dx.doi.org/10.3390/math8060968.

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Stone–Wales rearrangements of the fullerene surface are an uncharted field in theoretical chemistry. Here, we study them on the example of the giant icosahedral fullerene C240 to demonstrate the complex chemical mechanisms emerging on its carbon skeleton. The Stone–Wales transformations of C240 can produce the defected isomers containing heptagons, extra pentagons and other unordinary rings. Their formations have been described in terms of (i) quantum-chemically calculated energetic, molecular, and geometric parameters; and (ii) topological indices. We have found the correlations between the q

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Chaudhary, M. K., P. Prajapati, and B. D. Joshi. "Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach." Journal of Nepal Physical Society 6, no. 1 (2020): 73–83. http://dx.doi.org/10.3126/jnphyssoc.v6i1.30553.

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This study aims to explore the structural and chemical behavior of sitagliptin using density functional theory (DFT). The chemical reactivity has been studied in terms of MEP, HOMO-LUMO energy gap, Hirshfeld charge, and global and local reactivity descriptors. Thermodynamic parameters like entropy, enthalpy and specific heat capacity and, nonlinear optical (NLO) properties have been analysed. Higher value of the first hyperpolarizability than that of urea show its potential use as NLO material. Intra-molecular Hydrogen bonding and topological parameters at the bond critical point (BCP) of titl

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Gayathri, P., and P. Udhayakala. "Quantum Chemical Reactivity Investigation on ism Methyl Acetate Through DFT Studies." Journal of ISAS 2, no. 2 (2023): 1–20. http://dx.doi.org/10.59143/isas.jisas.2.2.metn2363.

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The reliability of the product that will arise from the millions of reactions that are taking place in interstellar medium is dependent on the analysis of the rate constant. The current investigation is a chemical modelling research performed with Density Functional Theory (DFT) studies utilizing a foundation set of B3LYP 6-311++ G (d, p). The hydrolysis of methyl acetate in the interstellar medium is described using the quantum chemical parameters EHOMO (highest occupied molecular orbital energy), ELUMO (lowe probable reactive sites of the interstellar chemical methyl acetate in the ISM condi

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Ghiasi, R., and E. Amini. "Theoretical view on structure, chemical reactivity, aromaticity and 14N NQR parameters of iridapyridine isomers." Journal of Structural Chemistry 56, no. 8 (2015): 1458–67. http://dx.doi.org/10.1134/s0022476615080028.

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Lascane, Leonardo Gois, Eliezer Fernando Oliveira, and Augusto Batagin-Neto. "Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics." MRS Advances 5, no. 10 (2020): 497–503. http://dx.doi.org/10.1557/adv.2020.203.

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ABSTRACTIn the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) to evaluate the reactivity of branched polyfuran (PF) derivatives and identify promising systems for chemical sensing. Condensed-to-atoms Fukui indexes (CAFI) were employed to identify the most reactive sites on the oligomers structure. The chemical sensing abilities of the most promising systems were evaluated via FARMD simulations in the presence of distinct gaseou

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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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Vasile (Corbei), Alina-Alexandra, Eleonora-Mihaela Ungureanu, Gabriela Stanciu, Mihaela Cristea, and Amalia Stefaniu. "Evaluation of (Z)-5-(Azulen-1-ylmethylene)-2-thioxothiazolidin-4-ones Properties Using Quantum Mechanical Calculations." Symmetry 13, no. 8 (2021): 1462. http://dx.doi.org/10.3390/sym13081462.

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Derivatives of (Z)-5-(azulen-1-ylmethylene)-2-thioxothiazolidin-4-one are reported as heavy metal (HM) ligands in heterogeneous systems based on chemically modified electrodes. Their ability to coordinate HMs ions has recently been shown to be very selective. In this context, an additional computer-assisted study of their structure was performed using density functional theory (DFT) to achieve a complex structural analysis. Specific molecular descriptors and properties related to their reactivity and electrochemical behaviour were calculated. The correlation between certain quantum parameters

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Thomas, A., L. Lethuillier-Karl, K. Nagarajan, et al. "Tilting a ground-state reactivity landscape by vibrational strong coupling." Science 363, no. 6427 (2019): 615–19. http://dx.doi.org/10.1126/science.aau7742.

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Many chemical methods have been developed to favor a particular product in transformations of compounds that have two or more reactive sites. We explored a different approach to site selectivity using vibrational strong coupling (VSC) between a reactant and the vacuum field of a microfluidic optical cavity. Specifically, we studied the reactivity of a compound bearing two possible silyl bond cleavage sites—Si–C and Si–O, respectively—as a function of VSC of three distinct vibrational modes in the dark. The results show that VSC can indeed tilt the reactivity landscape to favor one product over

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Xie, Nan Ping, Ming Li, Jing Zhang, Xin Ping Li, and Heng Quan. "Influences of Reactive Capping Rate of Cationic Hydrophilic Polyurethane Capped with Coupling Agent on its Color Fixing Properties." Advanced Materials Research 781-784 (September 2013): 2690–94. http://dx.doi.org/10.4028/www.scientific.net/amr.781-784.2690.

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A sort of special cationic hydrophilic polyurethane with moderate chemical reactivity is prepared as anti-crocking agent of fabric dyed with reactive dyes. Influences of chemical reactivity and processing parameters such as quaterization and end-group capping conditions of auxiliaries on its application properties are studied. The results imply that moderate reactive capping rate of cationic hydrophilic polyurethane (about 13%), quaterization conditions of 55-60°C ×30-40min and end-group capping conditions of 50°C×40min are optimum. The deep color fabric treated with our auxiliary takes on a h

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Yarkova, T. A., and A. M. Gyulmaliev. "New Quantum Chemical Method for Assessing the Relative Activity of Antioxidants." Herald of the Bauman Moscow State Technical University. Series Natural Sciences, no. 84 (June 2019): 96–104. http://dx.doi.org/10.18698/1812-3368-2019-3-96-104.

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A new method for evaluating the antioxidant activity of organic compounds based on quantum chemical calculations of their electronic structure using the DFT B3LYP/6-31G (d, p) method has been proposed. The geometric parameters of antioxidant molecules were optimized and the reactivity indices were determined from the energy values of the highest occupied and the lowest unoccupied molecular orbitals: absolute electronegativity; electronic chemical potential; absolute "chemical hardness". The found indicators allow us to quantify the antioxidant activity by building their dependence on the energ

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Филатов, И. Е., В. В. Уварин та Д. Л. Кузнецов. "Исследование относительной реакционной способности ароматических соединений в воздухе под действием плазмы импульсного разряда". Письма в журнал технической физики 47, № 22 (2021): 9. http://dx.doi.org/10.21883/pjtf.2021.22.51718.18924.

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Based on the method of competing reactions, a method for determining the relative reactivity of aromatic vapors in relation to the plasma components of a pulsed corona discharge is developed. The parameters of the relative reactivity of aromatic compounds in the air and nitrogen stream were obtained using model mixtures based on benzene, toluene, and xylene with a content of 250-500 ppm. The effect of water vapor on the process is shown. The obtained data will be useful for optimizing the processes of plasma-chemical air purification from the vapors of toxic aromatic compounds.

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Chen, Ming Hua, Hou Chuan Yang, Xiao Wei Du, and Bao Sheng Yang. "Experimental Study on the Optimization of Ti1023 Milling Parameters." Advanced Materials Research 941-944 (June 2014): 1963–67. http://dx.doi.org/10.4028/www.scientific.net/amr.941-944.1963.

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Titanium alloy Ti-1023 is difficult to machine because of its high strength, chemical reactivity and low thermal conductivity. And it have tool wear and chipping due to its poor machinability. The relationship between milling force, tool life and milling parameters by adopting single-factor experimentation method is studied, The optimized milling parameters are selected, and processing efficiency is improved. The result shows: The appropriate cutting parameters of Titanium alloy Ti1023 are cutting speedVc=15~20m/min, feed per toothfz=0.12~0.18mm, depth of cut (DOC)ap=4~7mm; Besides, when the u

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Biondi, Giovanna, M. Francesca Zini, Emilia Bramanti, et al. "Reactivity of Nucleic Acids with Ozone: An FT-IR Microspectroscopy Study." Applied Spectroscopy 51, no. 10 (1997): 1516–20. http://dx.doi.org/10.1366/0003702971939028.

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Chemical changes were observed by Fourier transform microspectroscopy (FT-IR-M) in DNA and RNA samples treated with increasing amounts of ozone. The nucleobase reactivity and conformational changes in nucleic acids were followed through the trend of certain spectroscopic parameters calculated from the spectra. The P1 and P2 parameters (calculated from the ratios of the optical densities of the bands at 1692 and 1654 and at 1728 and 1654 cm−1, respectively), involving base absorptions, are sensitive to the chemical action of ozone on covalent bonds of purinic and pirimidinic bases. The P3 param

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

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

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