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Journal articles on the topic 'Reactivity descriptor'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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1

Morell, Christophe, André Grand, and Alejandro Toro-Labbé. "New Dual Descriptor for Chemical Reactivity." Journal of Physical Chemistry A 109, no. 1 (January 2005): 205–12. http://dx.doi.org/10.1021/jp046577a.

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2

Padmanabhan, J., R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbé, D. R. Roy, and P. K. Chattaraj. "Multiphilic Descriptor for Chemical Reactivity and Selectivity." Journal of Physical Chemistry A 111, no. 37 (September 2007): 9130–38. http://dx.doi.org/10.1021/jp0718909.

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3

Guo, Chunna, Xin He, Chunying Rong, Tian Lu, Shubin Liu, and Pratim Kumar Chattaraj. "Local Temperature as a Chemical Reactivity Descriptor." Journal of Physical Chemistry Letters 12, no. 23 (June 10, 2021): 5623–30. http://dx.doi.org/10.1021/acs.jpclett.1c01207.

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4

ZHAO, DongXia, ZhongZhi YANG, and ZhenZhen XU. "Prediction on molecular reactivity of enzymatic catalysis by the generalized reactivity descriptor." Chinese Science Bulletin 57, no. 30 (October 1, 2012): 2787–93. http://dx.doi.org/10.1360/972012-537.

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5

Cárdenas, Carlos, Nataly Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo, and Patricio Fuentealba. "Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential." Journal of Physical Chemistry A 113, no. 30 (July 30, 2009): 8660–67. http://dx.doi.org/10.1021/jp902792n.

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6

Martínez-Araya, Jorge Ignacio. "Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?" Journal of Mathematical Chemistry 53, no. 2 (November 5, 2014): 451–65. http://dx.doi.org/10.1007/s10910-014-0437-7.

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7

Frau, Juan, and Daniel Glossman-Mitnik. "Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT." Journal of Chemistry 2018 (July 15, 2018): 1–7. http://dx.doi.org/10.1155/2018/3172412.

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This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane. The preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity descriptors that arise from conceptual density functional theory. The study confirmed the results from previous works showing that the MN12SX density functional is the most appropriate in predicting the chemical reactivity of this molecule in both solvents.
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8

Primbs, Mathias, Yanyan Sun, Aaron Roy, Daniel Malko, Asad Mehmood, Moulay-Tahar Sougrati, Pierre-Yves Blanchard, et al. "Establishing reactivity descriptors for platinum group metal (PGM)-free Fe–N–C catalysts for PEM fuel cells." Energy & Environmental Science 13, no. 8 (2020): 2480–500. http://dx.doi.org/10.1039/d0ee01013h.

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9

Chattaraj, P. K., D. R. Roy, M. Elango, and V. Subramanian. "Chemical reactivity descriptor based aromaticity indices applied to and systems." Journal of Molecular Structure: THEOCHEM 759, no. 1-3 (February 2006): 109–10. http://dx.doi.org/10.1016/j.theochem.2005.10.041.

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10

Mucsi, Zoltan, Gregory A. Chass, and Imre G. Csizmadia. "Reply to the ‘Comment on “Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012." Physical Chemistry Chemical Physics 21, no. 45 (2019): 25513–17. http://dx.doi.org/10.1039/c9cp00152b.

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11

Hennefarth, Matthew R., and Anastassia N. Alexandrova. "Heterogeneous Intramolecular Electric Field as a Descriptor of Diels–Alder Reactivity." Journal of Physical Chemistry A 125, no. 5 (February 1, 2021): 1289–98. http://dx.doi.org/10.1021/acs.jpca.1c00181.

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12

Liu, Xiaoyang, Wei An, Yixing Wang, C. Heath Turner, and Daniel E. Resasco. "Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity." Catalysis Science & Technology 8, no. 8 (2018): 2146–58. http://dx.doi.org/10.1039/c8cy00282g.

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13

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 (March 2, 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 gas and solution phases was obtained using Density Functional Theory (DFT) through B3LYP with 6-31G(d) and 6-311[Formula: see text]G(d,p) level. Global and local reactivity descriptors were calculated and analyzed such as chemical hardness, ionization potential, electron affinity, Fukui functions, dual descriptor and hypersoftness. The results obtained for geometrical parameters do not have significant differences for gas and solution phase. The introduction of diffuse functions has great impact in electron affinity, modifying notably the values of reactivity descriptors, but didn’t show qualitative differences, since the results found for both basis set calculations show that Cyanamide or CD1 is the most stable and CD11 present greater reactivity of all studied molecules. Also, the hypersoftness results obtained with 6-31G(d) are in agreement with the general affirmation that carbodiimides are easily attacked by nucleophiles and electrophiles in the central carbon–nitrogen double bond.
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14

Wang, Chuan-Ming, Rasmus Y. Brogaard, Zai-Ku Xie, and Felix Studt. "Transition-state scaling relations in zeolite catalysis: influence of framework topology and acid-site reactivity." Catalysis Science & Technology 5, no. 5 (2015): 2814–20. http://dx.doi.org/10.1039/c4cy01692k.

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Transition-state enthalpies in olefin–methanol reactions scale linearly with ammonia adsorption enthalpy as descriptor of acid site reactivity in zeolite catalysis. The slopes of these scaling relations vary with dispersion interaction with the framework.
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15

Chang, Len, and Chia Ming Chang. "A QSAR Study on the Persistence of Fungicides in the Environment." International Journal of Quantitative Structure-Property Relationships 4, no. 2 (April 2019): 100–116. http://dx.doi.org/10.4018/ijqspr.2019040105.

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The main purpose of this article is to investigate the persistence of fungicides in the environment. QSAR models using four types of reactivity descriptors were constructed to predict the degradation rate constants and examine chemical interactions, to further assess and classify the environmental risks of fungicides. Two major findings emerged. First, the model results show that the degradation in surface water of fungicides is mainly affected by the polarization. The maximum nucleophilic condensed local softness is the most important descriptor. Second, both polarization and chemical potential affect degradation in the soil. The maximum electrophilic condensed local softness is the most important descriptor. The findings not only identified 20 kinds of high ecological risk fungicides, but also showed that phthalimides, sulfamides, and antibiotics are less harmful to the environment because of low persistence and low bioconcentration factors. This approach provides a basis for interpreting chemical interactions between fungicides and environment.
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16

Soro, Doh, Lynda Ekou, Mamadou Guy-Richard Koné, Tchirioua Ekou, and Nahossé Ziao. "DFT Study of Molecular Stability and Reactivity on Some Hydroxamic Acids: An Approach by Hirshfeld Population Analysis." European Journal of Engineering Research and Science 4, no. 2 (February 25, 2019): 45–49. http://dx.doi.org/10.24018/ejers.2019.4.2.1121.

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Several studies have been carried out on the structure of hydroxamic acids as histone deacetylase inhibitors. Scientists discovered that the (-CONHOH) moiety of hydroxamic acids was responsible for the chelation of the zinc ion into the active site of histone deacetylases thereby inhibiting the activity of these. In this work, we conducted a study using the new dual descriptor from the conceptual DFT to determine the atoms responsible for zinc chelation in order to propose new, more active molecules. The calculations were performed to determine the local reactivity of the hydroxamic acids studied using Fukui functions by the Hirshfeld method. Global parameters were also determined to predict the relative stability and reactivity of hydroxamic acids. The work was conducted at computational level B3LYP / 6-311G (d, p). The most polarizable compound has an energy gap of 3.933 eV. The analysis of the local indices of reactivity as well as the dual descriptors revealed that an oxygen of these compound is the most favorable site vis-à-vis electrophilic attack.
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17

Amel, Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, and Didier Villemin. "Computational study of the chemical reactivity properties of bis (trimethyl tetrathiafulvalenyl) thiophene." JOURNAL OF ADVANCES IN CHEMISTRY 13, no. 1 (April 26, 2017): 5937–47. http://dx.doi.org/10.24297/jac.v13i12.6072.

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The chemical reactivity of four bis (trimethyltetrathiafulvalenyl) thiophene is determined by its potential (electronic) energy (hyper) surface. All the quantum chemical calculations have been carried out using DFT level of theory, B3LYP functional and 6-31G(d,p) as basis set. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The local reactivity descriptor such as Fukui function is also performed to determine the reactive sites within the title molecules. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.
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18

Liu, Xiaoyang, Wei An, Yixing Wang, C. Heath Turner, and Daniel E. Resasco. "Correction: Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity." Catalysis Science & Technology 8, no. 19 (2018): 5116. http://dx.doi.org/10.1039/c8cy90066c.

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Correction for ‘Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity’ by Xiaoyang Liu et al., Catal. Sci. Technol., 2018, 8, 2146–2158.
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19

Giordano, Livia, Pinar Karayaylali, Yang Yu, Yu Katayama, Filippo Maglia, Simon Lux, and Yang Shao-Horn. "Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries." Journal of Physical Chemistry Letters 8, no. 16 (August 7, 2017): 3881–87. http://dx.doi.org/10.1021/acs.jpclett.7b01655.

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20

Chaudhary, Tarun, Manoj Kumar Chaudhary, and Bhawani Datt Joshi. "Topological and Reactivity Descriptor of Carisoprodol from DFT and Molecular Docking Approach." Journal of Institute of Science and Technology 26, no. 1 (June 17, 2021): 74–82. http://dx.doi.org/10.3126/jist.v26i1.37828.

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This study aims to investigate the optimized structure and optimized parameters of carisoprodol from the DFT/B3LYP/6-31G(d,p) level of theory. The molecular electrostatic potential (MEP) map signifies that the positive potential across hydrogen of the amine group (NH2) and the negative potential around the carbonyl groups (C=O). HOMO-LUMO energy gap was found to be 8.1064 eV. The global and local reactivity parameters describe the possible chemical reactive sites in the molecule. The topological analysis of the electron localization function (ELF) and localized orbital locator (LOL) revealed that the charge localization around hydrogen atoms. The hyper-conjugative interaction between donor and acceptor orbital showed that the interaction LP(2) O4→ σ*(O2-C16) plays a vital role in the molecular stability. The molecular docking simulation encircles that the carisoprodol behaves as a good inhibitor with the target protein, Tyrosine-protein kinase ABL.
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21

Anibal, Jacob, Arnav Malkani, and Bingjun Xu. "Stability of the ketyl radical as a descriptor in the electrochemical coupling of benzaldehyde." Catalysis Science & Technology 10, no. 10 (2020): 3181–94. http://dx.doi.org/10.1039/d0cy00282h.

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Electroreductive coupling is an emerging pathway for the renewable upgrading of biomass derived oxygenates. This work investigates electrochemical benzaldehyde reduction on Au, Cu, Pt and Pd using reactivity testing and in situ spectroscopy.
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22

Zamora, P. P. Zamora. "Theoretical study of Aniline-Thiophene based Polymers." JOURNAL OF ADVANCES IN CHEMISTRY 6, no. 2 (April 24, 2017): 982–89. http://dx.doi.org/10.24297/jac.v6i2.6582.

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In this work, two kinds of novel thiophene-aniline polymers, were studied through theoretical protocols in order to find new insights about the polymerization mechanism, the chemical structure and optical properties exhibited by this kind of conducting materials. The dual descriptor—a local reactivity descriptor derived from conceptual density functional theory— and the condensed electrophilic Fukui index were used to describe the most probable sites of polymerization. Frontier orbitals energies were calculated to predict the band gap of both polymeric films. All results demonstrated how theoretical protocols help in the understanding of chemical polymerization mechanism and in the prediction of relevant properties, which can accelerate the synthesis process of new monomers
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23

Zhou, Chuan, Binghu Zhang, P. Hu, and Haifeng Wang. "An effective structural descriptor to quantify the reactivity of lattice oxygen in CeO2 subnano-clusters." Physical Chemistry Chemical Physics 22, no. 3 (2020): 1721–26. http://dx.doi.org/10.1039/c9cp05805b.

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24

Klyukin, Ilya N., Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Y. Zhizhin, and Nikolay T. Kuznetsov. "Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis." Symmetry 13, no. 3 (March 12, 2021): 464. http://dx.doi.org/10.3390/sym13030464.

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This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [BnHn]2− increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more negative values of atomic charges as compared with atoms from equatorial positions. The mean values of boron and hydrogen atomic charges tend to be more positive with the increasing of boron cluster size. Global and local reactivity descriptors using conceptual density functional theory (DFT) theory have been calculated. Based on this theory, the closo-borate anions [BnHn]2− (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [BnHn]2− (n = 10–12) can be considered marginal electrophiles. Fukui functions for electrophilic attack have been calculated. Fukui functions correlate well with atomic charges of the closo-borate anions. Boron atoms in apical positions have the most positive values of Fukui functions.
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25

Dickens, Colin F., Joseph H. Montoya, Ambarish R. Kulkarni, Michal Bajdich, and Jens K. Nørskov. "An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces." Surface Science 681 (March 2019): 122–29. http://dx.doi.org/10.1016/j.susc.2018.11.019.

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26

Tao, Hua Bing, Liwen Fang, Jiazang Chen, Hong Bin Yang, Jiajian Gao, Jianwei Miao, Shengli Chen, and Bin Liu. "Identification of Surface Reactivity Descriptor for Transition Metal Oxides in Oxygen Evolution Reaction." Journal of the American Chemical Society 138, no. 31 (August 2016): 9978–85. http://dx.doi.org/10.1021/jacs.6b05398.

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27

Mokhtari, Malika, Nadia Ouddai, Nadjia Latelli, and Hafida Merouani. "Covalent hydration of nitrobenzofuroxans compounds: Kinetic and theoretical study using reactivity–selectivity descriptor." Comptes Rendus Chimie 15, no. 7 (July 2012): 627–32. http://dx.doi.org/10.1016/j.crci.2012.05.008.

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28

Moulandou-Koumba, R. D., M. Y. Doggui, S. N’Sikabaka, J. M. Ouamba, Y. Arfaoui, G. Frapper, and F. Guégan. "Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model." Journal of Physical Chemistry A 125, no. 36 (September 2, 2021): 8090–97. http://dx.doi.org/10.1021/acs.jpca.1c04415.

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29

Wang, Lipeng, Zhiwei Huang, Yueyao Du, Sufeng Guo, and Guohua Jing. "Rationalizing the promotional effect of Mn oxides in benzene combustion using an O 2p-band center descriptor." Chemical Communications 57, no. 40 (2021): 4942–45. http://dx.doi.org/10.1039/d1cc00912e.

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30

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

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Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I), electron affinity (A), chemical potential (μ), hardness (η) electronegativity (χ), philicity (ωα), and electrophilicity (ω) of a series of aliphatic compounds are calculated at the B3LYP/6-31G(d) level of theory. Quantitative structure-activity relationship (QSAR) models are developed for predicting the toxicity (pIGC50) of 13 classes of aliphatic compounds, including 171 electron acceptors and 81 electron donors, towards Tetrahymena pyriformis. The multiple linear regression modeling of toxicity of these compounds is performed by using the molecular descriptor log P (1-octanol/water partition coefficient) in conjunction with two other quantum chemical descriptors, electrophilicity (ω) and energy of the lowest unoccupied molecular orbital (ELUMO). A comparison is made towards the toxicity predicting the ability of electrophilicity (ω) versus ELUMO as a global chemical reactivity descriptor in addition to log P. The former works marginally better in most cases. There is a slight improvement in the quality of regression by changing the unit of IGC50 from mg/L to molarity and by removing the racemates and the diastereoisomers from the data set.
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31

Wang, Chuan-Ming, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, and Felix Studt. "Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes." Journal of Physical Chemistry Letters 5, no. 9 (April 14, 2014): 1516–21. http://dx.doi.org/10.1021/jz500482z.

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32

Martínez-Araya, Jorge Ignacio, André Grand, and Daniel Glossman-Mitnik. "Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges." Physical Chemistry Chemical Physics 17, no. 44 (2015): 29764–75. http://dx.doi.org/10.1039/c5cp03822g.

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The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.
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33

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 (December 30, 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 chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.
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Zamora, P. P., K. Bieger, A. Cuchillo, A. Tello, and J. P. Muena. "Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy." Journal of Molecular Structure 1227 (March 2021): 129369. http://dx.doi.org/10.1016/j.molstruc.2020.129369.

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35

Gordon, Christopher P., Christophe Raynaud, Richard A. Andersen, Christophe Copéret, and Odile Eisenstein. "Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds." Accounts of Chemical Research 52, no. 8 (July 24, 2019): 2278–89. http://dx.doi.org/10.1021/acs.accounts.9b00225.

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36

Zhou, Pan-Pan, Shubin Liu, Paul W. Ayers, and Rui-Qin Zhang. "Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation." Journal of Chemical Physics 147, no. 13 (October 7, 2017): 134303. http://dx.doi.org/10.1063/1.5004406.

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37

Morell, Christophe, Paul W. Ayers, André Grand, Soledad Gutiérrez-Oliva, and Alejandro Toro-Labbé. "Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)." Physical Chemistry Chemical Physics 10, no. 48 (2008): 7239. http://dx.doi.org/10.1039/b810343g.

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38

Zhao, Chaoyue, Xianliang Qiao, Zenghuimin Yi, Qingxin Guan, and Wei Li. "Active centre and reactivity descriptor of a green single component imidazole catalyst for acetylene hydrochlorination." Physical Chemistry Chemical Physics 22, no. 5 (2020): 2849–57. http://dx.doi.org/10.1039/c9cp06005g.

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39

Fako, Edvin, Ana S. Dobrota, Igor A. Pašti, Núria López, Slavko V. Mentus, and Natalia V. Skorodumova. "Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films." Physical Chemistry Chemical Physics 20, no. 3 (2018): 1524–30. http://dx.doi.org/10.1039/c7cp07276g.

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40

Santos, Juan C., Eduardo Chamorro, Renato Contreras, and Patricio Fuentealba. "Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y." Chemical Physics Letters 383, no. 5-6 (January 2004): 612–16. http://dx.doi.org/10.1016/j.cplett.2003.11.083.

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41

Krylov, Evgeny N., and Lyudmila V. Virzum. "Molecular electrostatic potential of the reaction center as a descriptor of the reactivity of arylsulfonyl halides." Butlerov Communications 64, no. 11 (November 30, 2020): 33–41. http://dx.doi.org/10.37952/roi-jbc-01/20-64-11-33.

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To study the reactivity of arylsulfonyl halides, the molecular electrostatic potential (MEP) was considered for the first time as a descriptor. The reaction of hydrolysis of aromatic sulfonyl halides in the medium of mixed acetone-water solvents (according to the literature data of rate constants) was used as a model. The calculation of the structural parameters of the molecules of substituted arylsulfonyl halides was carried out using the ADF2014 software package at the level of the DFT/M06/6-311+G* (PCM) theory. It was found that the magnitude of the MEP on the sulfonyl sulfur atom is very sensitive to changes in the structure of substrates, which makes it possible to determine the change in the ratio between the rate of nucleophilic attack and anionoid abstraction of the leaving group. In particular, using the example of the hydrolysis reaction of substituted thiophenesulfonyl chlorides, it was shown that the acceleration of the reaction is observed with an increase in the donor properties of the substituents and the associated increase in the negative MEP value on the sulfonyl sulfur atom. The antibate character of the dependence of the hydrolysis constant values on the IEP value indicates that not the nucleophilic attack is the rate determining in the interaction of thiophene sulfonyl chlorides and the hydroxyl anion in this sample, but the abstraction of the chloride anion. This reaction has an unstable mechanism, when the ratio between the degree of S-nucleophile bond formation and S-halogen bond cleavage changes. This makes it possible to use MEP as a descriptor of reactivity in the hydrolysis of aryl sulfonyl halides and to elucidate the details of changes in the structure of transition states during the implementation of mechanisms other than pure SN2 mechanism.
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42

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 (January 1, 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 in 3D modeling of the reactivity of flexible structures make in silico methods for estimating ER binding possible. One technique, the common reactivity pattern (COREPA) approach, was applied to development of reactivity patterns for ER relative binding affinity based on global nucleophilicity, interatomic distances between nucleophilic sites, and local electron donor capability of the nucleophilic sites. The reactivity patterns provided descriptor profiles for order-of-magnitude RBA ranges of training set chemicals. An exploratory expert system was subsequently developed to predict RBA and rank chemicals with respect to potential estrogenicity. A strategy is presented for extending initial exploratory 3D QSAR models beyond current training sets to increase applicability to more diverse structures in large chemical inventories.
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43

Merouani, Hafida, Christophe Morell, Nadia Ouddai, and Henry Chermette. "DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links." Canadian Journal of Chemistry 91, no. 9 (September 2013): 811–20. http://dx.doi.org/10.1139/cjc-2012-0521.

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Intra-molecular Diels–Alder (IMDA) reactions of tethered trienes can furnish two distinct diastereoisomeric products, the cis (i.e., endo) stereoisomer and the trans (i.e., exo) stereoisomer. Experimental evidence shows a quite high cis stereo-selectivity for 10-link compounds (cis/trans = 70:30), while 11- and 12-links compounds exhibit no particular selectivity. DFT (B3LYP/6-31G*) computations provide useful insights into the origins of this amazing stereo-selectivity. The cyclization path towards trans stereo-isomer is always thermodynamically favored, whatever the size of the system. The high cis stereo-selectivity displayed by the 10-link system is kinetically controlled by a tug-of-war between ring strain and electronic effects in the transition structure. The dual descriptor of chemical reactivity, a conceptual DFT based descriptor designed to delineate electronic effects, has been used to unravel the stabilizing processes that take place at the TSs.
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44

Qiu, Yiyang, Dong Fan, Guojun Lan, Shuhao Wei, Xiaojun Hu, and Ying Li. "Generalized reactivity descriptor of defective carbon catalysts for acetylene hydrochlorination: the ratio of sp2 : sp3 hybridization." Chemical Communications 56, no. 94 (2020): 14877–80. http://dx.doi.org/10.1039/d0cc06177h.

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45

Pino-Rios, Ricardo, Diego Inostroza, Gloria Cárdenas-Jirón, and William Tiznado. "Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States." Journal of Physical Chemistry A 123, no. 49 (November 11, 2019): 10556–62. http://dx.doi.org/10.1021/acs.jpca.9b07516.

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46

Tsai, Charlie, Karen Chan, Jens K. Nørskov, and Frank Abild-Pedersen. "Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption." Journal of Physical Chemistry Letters 5, no. 21 (October 24, 2014): 3884–89. http://dx.doi.org/10.1021/jz5020532.

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47

Latelli, Nadjia, Malika Mokhtari, and Nadia Ouddai. "Covalent hydration of nitrobenzofurazans compounds from the perspective of the HSAB principle and reactivity–selectivity descriptor." Comptes Rendus Chimie 14, no. 10 (October 2011): 911–15. http://dx.doi.org/10.1016/j.crci.2011.04.003.

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48

Белый, Александр Владимирович, Наталья Ивановна Белая, and Виктор Сергеевич Дорошкевич. "REACTIONS OF HYDROXIBENZOIC ACIDS WITH 2-AMIDINOPROPAN-2-PEROXYL IN ACID MEDIA." Вестник Тверского государственного университета. Серия: Химия, no. 1(39) (March 19, 2020): 81–95. http://dx.doi.org/10.26456/vtchem2020.1.10.

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Методом хемилюминесценции определена реакционная способность гидроксибензойных кислот при взаимодействии с 2-амидинопропан-2-пероксильными радикалами, генерированными при термическом распаде азоинициатора 2,2ʹ-азобис(2-амидинопропан) дигидрохлорида в фосфатном буфере при рН=2. Установлена зависимость между антирадикальной активностью и молекулярными дескрипторами кислот, связанными с механизмом их антирадикального действия, в виде полуэмпирического линейного однофакторного уравнения. Полученная связь «дескриптор-активность» может быть основой для прогнозирования антирадикальных свойств фенолокислот и подобных им структур в водных средах. The reactivity of hydroxybenzoic acids in the reaction with 2-amidinopropane-2-peroxyl radicals generated by thermal decomposition of azoinitiator 2,2ʹ-azobis(2-amidinopropane)dihydrochloride in phosphate buffer at pH=2 was determined using chemiluminescence method. The relationship between the molecular acid descriptors, associated with the mechanism of their antiradical action, and antiradical activity in the form of a semi-empirical linear one-factor equation was established. The obtained «descriptor-activity» relationship can be used as a basis for predicting the antiradical properties of phenolic acids and similar structures in aqueous media.
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49

Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT." Marine Drugs 16, no. 9 (August 28, 2018): 302. http://dx.doi.org/10.3390/md16090302.

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The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor Δ f ( r ) , respectively. Additionally, the p K a values for the different peptides are predicted with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases. Finally, the bioactivity scores for the Mirabamides A–H are predicted through different methodologies.
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50

Xin, Xin, Chen Li, Delu Gao, and Dunyou Wang. "Catalytic Descriptors to Investigate Catalytic Power in the Reaction of Haloalkane Dehalogenase Enzyme with 1,2-Dichloroethane." International Journal of Molecular Sciences 22, no. 11 (May 29, 2021): 5854. http://dx.doi.org/10.3390/ijms22115854.

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Enzymes play a fundamental role in many biological processes. We present a theoretical approach to investigate the catalytic power of the haloalkane dehalogenase reaction with 1,2-dichloroethane. By removing the three main active-site residues one by one from haloalkane dehalogenase, we found two reactive descriptors: one descriptor is the distance difference between the breaking bond and the forming bond, and the other is the charge difference between the transition state and the reactant complex. Both descriptors scale linearly with the reactive barriers, with the three-residue case having the smallest barrier and the zero-residue case having the largest. The results demonstrate that, as the number of residues increases, the catalytic power increases. The predicted free energy barriers using the two descriptors of this reaction in water are 23.1 and 24.2 kcal/mol, both larger than the ones with any residues, indicating that the water solvent hinders the reactivity. Both predicted barrier heights agree well with the calculated one at 25.2 kcal/mol using a quantum mechanics and molecular dynamics approach, and also agree well with the experimental result at 26.0 kcal/mol. This study shows that reactive descriptors can also be used to describe and predict the catalytic performance for enzyme catalysis.
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