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Journal articles on the topic 'DFT based reactivity descriptors'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Manisha, Vijay Dangi, and Brahamdutt Arya. "Comparative Study of the Optoelectronic, Reactivity Descriptors, and Thermodynamic Properties for Derivatives of Fluorene, and its Hetero-Analogous (Si, NH, O, S, and Se) by Employing the DFT and TD-DFT Approaches." Malaysian Journal of Fundamental and Applied Sciences 20, no. 4 (2024): 871–87. http://dx.doi.org/10.11113/mjfas.v20n4.3538.

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A comparative study of the optoelectronic, reactivity descriptors, and thermodynamic properties for derivatives of fluorene, and its hetero - analogous (Si, NH, O, S, and Se) was performed by employing the DFT and TD-DFT approaches in the gaseous state. Based on the DFT approach, the thermodynamic properties and molecular electrostatic potential were computed while based on the TD-DFT approach, optoelectronic properties were calculated by employing the B3LYP/6-311(d,p) level. The reactivity descriptors were calculated by using an electronic property (HOMO and LUMO energies). The calculated abs

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2

Spirtovic-Halilovic, Selma, Mirsada Salihovic, Hurija Dzudzevic-Cancar, et al. "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety." Journal of the Serbian Chemical Society 79, no. 4 (2014): 435–43. http://dx.doi.org/10.2298/jsc130628077s.

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In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activit

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Paredes-Gil, Katherine, and Pablo Jaque. "Theoretical characterization of first and second generation Grubbs catalysts in styrene cross-metathesis reactions: insights from conceptual DFT." Catalysis Science & Technology 6, no. 3 (2016): 755–66. http://dx.doi.org/10.1039/c5cy00826c.

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4

Daniel, Glossman-Mitnik. "An Alternative Approach to Computational Peptidology Based on Conceptual DFT and Empirical Bioactivity Scores." Medicinal Chemistry 9, no. 3 (2019): 4. https://doi.org/10.4172/2161-0444.1000530.

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This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based

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Karachi, Nima, Asadollah Boshra, and Siamak Jadidi. "DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages." Structural Chemistry 22, no. 4 (2011): 805–9. http://dx.doi.org/10.1007/s11224-011-9761-8.

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6

Farmanzadeh, Davood, and Hamid Rezainejad. "Theoretical study ofFeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors." Journal of Theoretical and Computational Chemistry 14, no. 04 (2015): 1550026. http://dx.doi.org/10.1142/s0219633615500261.

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In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly rela

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Morales-Bayuelo, Alejandro, Rosa Baldiris, and Ricardo Vivas-Reyes. "Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)." Journal of Theoretical Chemistry 2013 (December 23, 2013): 1–13. http://dx.doi.org/10.1155/2013/768185.

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Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer's disease treatment (AD). This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these molecules with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamine oxidase (MAO) A and B. The Topogeometrical Superposition Algorithm to handle flexible molec

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Morales-Bayuelo, Alejandro, Verónica Valdiris, and Ricardo Vivas-Reyes. "Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory." Journal of Theoretical Chemistry 2014 (April 16, 2014): 1–13. http://dx.doi.org/10.1155/2014/624891.

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Molecular Quantum Similarity (MQS) descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines compounds used for Parkinson’s disease (PD) treatment. The quantification of the steric and electronic effects was shown through scales of quantitative convergence; such scales allow us to establish a methodology to quantify the similarity from the local chemical reactivity (Fukui Functions) point of view. This procedure provides new considerations in the local reactivity of the A2A Adenosine

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9

Ouafy, Hayat EL, Mouna Aamor, Mustapha Oubenali, Mohamed Mbarki, Aziz EL Haimouti, and Tarik EL Ouafy. "Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method." Current Chemistry Letters 11, no. 2 (2022): 183–90. http://dx.doi.org/10.5267/j.ccl.2022.2.002.

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The FT-IR spectrum of salicylic acid (SA) was studied in the region 10-4000 cm-1. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), the chemical potential (μ), the chemical hardness (η). Nonlinear optical descriptors (NLO) such as dipole moment (μ), polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ), 3D m

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10

Nizamuddin, Ahmed, Kanti Bhattacharjee Saibal, and Kr. Bhattacharyyaharyya Pradip. "Comparative study on nucleophilic/electrophilic behaviour of divalent organosulfur compounds : A DFT study." Journal of Indian Chemical Society Vol. 91, Jun 2014 (2014): 1171–83. https://doi.org/10.5281/zenodo.5723863.

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Department of Chemistry, Gauhati University, Guwahati-781 014, Assam, India Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail</em> : prdpbhatta@yahoo.com <em>Manuscript received online 07 February 2013, accepted 13 January 2014</em> lectrophilic/nucleophilic behaviour of twenty-five bivalent organosulfur compounds were studied using global and local DFT based reactivity descriptors at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory. Global reactivity descriptors are used to observe overall stability of the compounds and local parameters are

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11

Halldin Stenlid, Joakim, Adam Johannes Johansson, and Tore Brinck. "The local electron attachment energy and the electrostatic potential as descriptors of surface–adsorbate interactions." Physical Chemistry Chemical Physics 21, no. 31 (2019): 17001–9. http://dx.doi.org/10.1039/c9cp03099a.

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12

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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13

Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin." Molecules 24, no. 6 (2019): 1115. http://dx.doi.org/10.3390/molecules24061115.

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This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions betwee

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14

Jugal, Charan Sarmah, Sinha Sourab, Sarmah Nabajit, Kumar Purkayastha Siddhartha, Sarkar Priyanka, and Kr. Bhattacharyya Pradip. "DFRT studies of amide-coupled benzoic nitrogen mustard derivatives." Journal of Indian Chemical Society Vol. 91, Dec 2014 (2014): 2211–16. https://doi.org/10.5281/zenodo.5744955.

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Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail :</em> prdpbhatta@yahoo.com <em>Manuscript received online 19 May 2014, revised 04 July 2014, accepted 04 July 2014</em> Reactivity of aziridinium ion as well as mono-adducts formed during alkylation of DNA (with guanine) by few amide-coupled benzoic nitrogen mustard derivatives are analysed using density functional reactivity theory (DFRT). Global and local reactivity descriptors are used to compare the reactivity of the aziridinium ion intermediates and monoadducts. Our results clearly explain the rea

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15

Deka, Ajanta. "Preferential Sites for Adsorption of CO on Au6 Clusters Using Density Functional Theory Based Reactivity Descriptors." Journal of Nanoscience and Nanotechnology 20, no. 8 (2020): 5288–93. http://dx.doi.org/10.1166/jnn.2020.18531.

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Nanoarchitectonics of neutral Au6 cluster upon addition and removal of one electron have been studied using density functional based reactivity descriptors. We studied the response of various sites of cationic, neutral and anionic Au6 clusters towards impending electrophilic and nucleophilic attacks using DFT based local reactivity descriptors, viz, Fukui function for nucleophilic attack f+. Fukui function for electrophilic attack f−, relative nucleophilicity f+/f− and relative electrophilicity f+/f−. Based on these parameters different types of unique atoms have been identified for each clust

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16

Roy, Ram Kinkar, and Soumen Saha. "Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors." Annual Reports Section "C" (Physical Chemistry) 106 (2010): 118. http://dx.doi.org/10.1039/b811052m.

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17

Babul, Neog, Sarmah Nabajit, and Kr. Bhattacharyya Pradip. "Effect of external electric field on drug-guanine adduct : A conceptual density functional theory study." Journal of Indian Chemical Society Vol. 91, Jan 2014 (2014): 95–99. https://doi.org/10.5281/zenodo.5592091.

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Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail </em>: prdpbhatta@yahoo.com <em>Manuscript received online 26 November 2012, revised 13 February 2013, accepted 19 March 2013</em> Interaction energy between mustine and guanine have been studied in presence of external electric field using conceptual density functional theory (DFT) at B3LYP/6-31+G(d) and B3LYP/6-311++G(d,p) level of theories. The effect of electric field on ∆<em>G</em> and ∆<em>H</em> the mustine-guanine adduct formation process was also studied. Stability of the adduct was examined us

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18

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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19

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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20

Sourab, Sinha, Neog Babul, Sarmah Nabajit, and Kr. Bhattacharyya Pradip. "Effect of guanine alkylation on keto-enol tautomerism : A DFT study." Journal of Indian Chemical Society Vol. 91, Apr 2014 (2014): 679–87. https://doi.org/10.5281/zenodo.5718008.

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Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail </em>: prdpbhatta@yahoo.com <em>Manuscript received online 23 April 2013, accepted 26 August 2013</em> Thermodynamic and kinetic driving force for keto-enol tautomerism in guanine, guanine-cytosine and alkylated guanine has been studied in gas as well as in aqueous phase using density functional theory (DFT). Variation of DFT based reactivity descriptors were observed along the<strong> </strong>IRC pathway. Energy barrier of the tautomerism is of almost same magnitude in guanine and alkylated guanine. N

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21

Nematollahi, Parisa, Mehdi D. Esrafili, and Amin Bagheri. "Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study." Canadian Journal of Chemistry 94, no. 1 (2016): 105–11. http://dx.doi.org/10.1139/cjc-2015-0334.

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By using density functional theory calculations, the chemical functionalization of finite-sized (5,0) and (6,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) by different carbonyl derivatives –COX (X = H, CH3, OCH3, OH, and NH2) is studied in terms of geometrical and electronic structure properties. Also, the benefits of local reactivity descriptors is studied to characterize the reactive sites of the external surface of the tubes. These local reactivity descriptors include the electrostatic potential VS(r) and average local ionization energy ĪS(r) on the surfaces of these nanotu

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22

Nguyen, Hue Minh Thi, Jozef Peeters, Minh Tho Nguyen, and Asit K. Chandra. "Use of DFT-Based Reactivity Descriptors for Rationalizing Radical Reactions: A Critical Analysis." Journal of Physical Chemistry A 108, no. 3 (2004): 484–89. http://dx.doi.org/10.1021/jp036079m.

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23

Babul, Neog, Sarmah Nabajit, Sinha Sourab, and Kr. Bhattacharyya Pradip. "Density functional based reactivity studies on aziridinium ion intermediates." Journal of Indian Chemical Society Vol. 90, Dec 2013 (2013): 2231–36. https://doi.org/10.5281/zenodo.5794015.

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Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail </em>: prdpbhatta@yahoo.com <em>Manuscript received online 08 December 2012, accepted 24 January 2013</em> Reactivities of the aziridinium ion intermediates of six anticancer drugs belonging to the nitrogen mustard family are analysed using conceptual density functional theory based reactivity descriptors. Reactivity of the species is found to depend on dielectric of the solvent. Enthalpy, Gibbs energy and entropy of formation of aziridinium ions are analysed at different temperatures and solvents at 83

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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 (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

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25

Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs." Molecules 24, no. 18 (2019): 3312. http://dx.doi.org/10.3390/molecules24183312.

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A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicte

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26

Morales-Bayuelo, Alejandro. "New molecular target insights about protein kinases of the Plasmodium falciparum. Using molecular docking and DFT-based reactivity descriptors." Journal of Theoretical and Computational Chemistry 16, no. 08 (2017): 1750076. http://dx.doi.org/10.1142/s0219633617500766.

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Currently, there is increasing interest in the potential of malaria inhibitors in Plasmodium falciparum activity. In this work, is propose a possible alternative to classifying 154 antimalarials, with P. falciparum activity. These antimalarials were synthesized by the Chibale’s group ( http://www.kellychibaleresearch.uct.ac.za/ ), with the goal of finding new insights on the binding pocket of the protein kinase PfPK5, PfPK7, PfCDPK1, PfCDPK4, PfMAP1, and PfPK6 of the malaria parasite. However, there is only information about crystallography of PfPK5 and PfPK7. The protein kinases PfCDPK1, PfCD

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27

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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28

Chandra, Asit K., and Minh Tho Nguyen. "Use of DFT-based reactivity descriptors for rationalizing radical addition reactions: applicability and difficulties." Faraday Discuss. 135 (2007): 191–201. http://dx.doi.org/10.1039/b605667a.

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Saha, Soumen, Tandabany C. Dinadayalane, Danuta Leszczynska, and Jerzy Leszczynski. "Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors." Chemical Physics Letters 541 (July 2012): 85–91. http://dx.doi.org/10.1016/j.cplett.2012.05.050.

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30

Esrafili, Mehdi D. "Nitrogen-doped (6,0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors." Computational and Theoretical Chemistry 1015 (July 2013): 1–7. http://dx.doi.org/10.1016/j.comptc.2013.04.003.

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

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

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Dhonchak, Chetna, Nivedita Agnihotri, Masrat Mohmad, Abhinay Thakur, and Ashish Kumar. "DFT Studies of Zr(IV) - 3-Hydroxy-2-[2’-(5’-methylthienyl)]-4H-chromen-4-one Complex." Research Journal of Chemistry and Environment 26, no. 6 (2022): 137–41. http://dx.doi.org/10.25303/2606rjce137141.

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Various approaches to solve the Schrödinger equation have evolved since the advent of quantum mechanics in 1920s and the introduction of the Schrödinger equation in 1926. The initially impossible solution of Schrödinger equation is made possible by breakthroughs in computing approaches like Density functional theory (DFT). DFT is a useful technique for investigating the molecular characteristics of metal complex systems. It is based on the idea that the exact energy can be calculated using only the electron density over the molecular system. The goal of this work is to investigate the structur

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Román-Maldonado, Eloisa, Horacio Reyes, Miguel A. Sanchez-Carmona, Nelly González-Rivas, and Erick Cuevas-Yañez. "1-(2-Chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis." Journal of Chemistry 2017 (2017): 1–9. http://dx.doi.org/10.1155/2017/4783608.

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A novel series of 1-(2-chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means of global and local reactivity indexes of the synthetized compounds was carried out, using DFT (Density Functional Theory) at PBEPBE/6-31++G⁎⁎level.

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Shaheen, Musrat, and Akbar Ali. "One-Pot Approach Towards Peptoids Synthesis Using 1,4-Dithiane-2,5-Diol via Multicomponent Approach and DFT-Based Computational Analysis." Molecules 30, no. 11 (2025): 2340. https://doi.org/10.3390/molecules30112340.

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Peptoids are peptidomimetics in which the side chain is attached to the nitrogen of the amide group rather than the α-carbon. This alteration in the backbone structure is highly valued because it endows beneficial properties, including enhanced resistance to proteolysis, greater immunogenicity, improved biostability, and superior bioavailability. In this current study, we focused on the Ugi-4CR-based one-pot synthesis of peptoids using 1,4-dithiane-2,5-diol as the carbonyl component together with amine, carboxylic acid, and isocyanides. Four new peptoids—5a, 5b, 5c, and 5d—were designed and ef

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

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

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Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H." Molecules 25, no. 18 (2020): 4158. http://dx.doi.org/10.3390/molecules25184158.

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A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr

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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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Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Structure, electronic properties, NBO, NLO and chemi-cal reactivity of bis (1, 4-dithiafulvalene) derivatives: functional density theory study." International Journal of Advanced Chemistry 6, no. 1 (2017): 18. http://dx.doi.org/10.14419/ijac.v6i1.8668.

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In this work, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives. They were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties in the ground state such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular propertie

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Athanitis, Constantine, and Bilge Yildiz. "Physically-Based Descriptors of the Nitrogen Reduction Reaction on Transition Metal Nitrides." ECS Meeting Abstracts MA2024-01, no. 45 (2024): 2555. http://dx.doi.org/10.1149/ma2024-01452555mtgabs.

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Due to the high energy intensity and consequent carbon footprint of the Haber-Bosch process for ammonia production, researchers have been intensely studying the electrochemical nitrogen reduction reaction (NRR) as a means to directly produce ammonia using clean energy with lower emissions of carbon by-products. One exciting class of materials for NRR catalysis are transition metal nitrides (TMNs), as they have been shown to have good stability, flexible electronic structures, and decent electrochemical activity [1]. Previous studies using density functional theory (DFT) have explored the energ

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Israr, Hira, Nasir Rasool, Komal Rizwan, et al. "Synthesis and Reactivities of Triphenyl Acetamide Analogs for Potential Nonlinear Optical Material Uses." Symmetry 11, no. 5 (2019): 622. http://dx.doi.org/10.3390/sym11050622.

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We have synthesized aniline based amides (3a–h) via palladium catalyzed Suzuki cross coupling of N-(2,5-dibromophenyl) acetamide with different arylboronic acids in moderate to good yields. A variety of functional groups were well tolerated in reaction conditions. For exploring the possible applications as optoelectronic devices, the nonlinear optical (NLO) properties of all synthesized derivatives (3a–h) were investigated with the help of density functional theory (DFT) methods. The frontier molecular orbitals analysis and reactivity descriptors were investigated for exploring the reactivitie

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Morales-Bayuelo, Alejandro, and Ricardo Vivas-Reyes. "Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory." Journal of Quantum Chemistry 2014 (February 19, 2014): 1–12. http://dx.doi.org/10.1155/2014/850163.

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We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the haloge

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Ranjita, Das, Duley Soma, and Kumar Chattaraj Pratim. "From molecules to material via a polynitrogen precursor." Journal of Indian Chemical Society Vol. 88, Aug 2011 (2011): 1251–64. https://doi.org/10.5281/zenodo.5786143.

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Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur-721 302, West Bengal, India <em>E-mail</em> : pkc@chem. iitkgp.ernet. in <em>Manuscript received 23 May 2011, accepted 30 May 2011</em> Starting from aromatic polynitrogen systems like N<sub>4</sub><sup>2</sup>- and N<sub>6</sub><sup>4-</sup>, several potential molecular materials have been generated, with suitable linkers. Necessary optimization and frequency analysis have been performed at the 83LYP/ 6-31 + G(d) and B3L YP/6-31G(d) levels of theory. Conceptual density functional theory based

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Singh, Gulab, Khalid Hussain, and Rekha Gaba. "Exploring intermolecular interactions in some halogen substituted formyl coumarins and their DFT studies." Current Chemistry Letters 11, no. 2 (2022): 245–54. http://dx.doi.org/10.5267/j.ccl.2021.11.002.

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The present manuscript describes an in-depth analysis of various interactions present in the crystal structure of formyl coumarins using Crystal explorer 17.0. Element based interactions were quantified by the decomposition of generated 3D surfaces into 2D fingerprint regions. DFT methods were used to explore electrostatic parameters, global and local reactivity descriptors. Electrophilicity based charge transfer (ECT) analysis was done to explore the probability of charge transfer between formyl coumarins and DNA base pairs. The reactivity and selectivity of different formyl coumarins have be

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Dewi, R. S., Y. Sastyarina, R. S. Janitra, et al. "A DFT Prediction Study of Dibutyl Dithiophosphate Isomers as Extractant for Rare Earth Elements." Asian Journal of Chemistry 34, no. 12 (2022): 3105–7. http://dx.doi.org/10.14233/ajchem.2022.23782.

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In this work, based on the DFT approach, the electronic structural properties of dibutyl dithiophosphate (DBDTP) and its isomers (sec-butyl dithiophosphate and tert-butyl dithiophosphate) as extracants for the separation of rare earth elements at the DFT level B3LYP/6 -31G(d) were predicted and also to ascertain the DBDTP ligand isomer’s conformation as well as their relative stability. Using the base function 6-31G*, the chemical reactivity was computed with the help of chemical hardness descriptors, electronic chemical potential and electrophilicity. It was found that sec.-BDTP has biggest e

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

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

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Elshakre, Mohamed E., Mahmoud A. Noamaan, Hussein Moustafa, and Haider Butt. "Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II." International Journal of Molecular Sciences 21, no. 4 (2020): 1253. http://dx.doi.org/10.3390/ijms21041253.

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In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based indenopyridopyrimidine (TUDHIPP) derivatives. Reactivity descriptors of this system, including chemical potential (µ), chemical hardness (η), electrophilicity (ω), condensed Fukui function and dual descriptors are calculated at B3LYP/6-311++ G (d,p) to identify reactivity changes of these molecules in both gas and aqueous phases. We determined the molecular ele

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

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

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Dalal, Mahak, Manish Kumar, K. K. Verma, and Sapana Garg. "Synthesis, Characterization and Antimicrobial Studies of Some New Tellurium(IV) Complexes Derived from 2-[(2-Hydroxyphenyl)imino methyl]-1-naphthol Schiff Base." Asian Journal of Chemistry 34, no. 1 (2021): 183–90. http://dx.doi.org/10.14233/ajchem.2022.23499.

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This article reports the synthesis, characterization and antimicrobial screening of a tridentate 2-[(2-hydroxyphenyl)imino methyl]-1-naphthol ligand (H2AP) and its organotellurium(IV) complexes. Structural characterization of the synthesized ligand and complexes was confirmed by using FT-IR, 1H NMR, 13C NMR, UV-vis, mass spectrometry, molar conductance and elemental analysis. Geometry of all the synthesized compounds has been optimized and their DFT based chemical reactivity descriptors were calculated. DFT and spectral data studies revealed distorted square pyramidal geometry for the telluriu

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Sandeep, Pokharia, Joshi Rachana, Pokharia Mamta, Kumar Yadav Swatantra, and Mishra Hirdyesh. "Conceptual-DFT insights on the structure and reactivity of di-n-butyltin(IV) derivative of chlordiazepoxide." Journal of Indian Chemical Society Vol. 93, Sep 2016 (2016): 1053–65. https://doi.org/10.5281/zenodo.5639336.

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Organometallics and Molecular Modelling Group, Chemistry Section, Physics Section, M.M.V., Banaras Hindu University, Varanasi-221 005, Uttar Pradesh, India <em>E-mail </em>: sandeepp@bhu.ac.in Fax : 91-542-2367927 <em>Manuscript received online 17 January 2016, accepted 06 April 2016</em> The role of conceptual-DFT in understanding the structure and reactivity of <em>n</em>-Bu<sub>2</sub> SnL<sub>2</sub> , where L is the monoanion of chlordiazepoxide (LH), a benzodiazepine derivative with hypnotic action, have been highlighted using the Gaussian09 software package. The molecular geometries of

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Rajamani, Ranjithkumar, Indumathi K, Srimathi P, Praveena G, Ling Shing Wong, and Sinouvassane Djearamane. "Structure and Reactivity of Halogenated GC PNA Base Pairs – A DFT Approach." Journal of Experimental Biology and Agricultural Sciences 11, no. 5 (2023): 800–808. http://dx.doi.org/10.18006/2023.11(5).800.808.

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The present study explored the structural and reactivity relationship of halogenated G-C PNA base pairs using density functional theory (DFT) calculations. The halogens such as F, Cl, and Br are substituted by replacing H atoms involved in H-bonds of the base pairs. All structures were optimized using the B3LYP/6-311++G** theory level, and positive frequencies confirmed their equilibrium states. To understand the structural variations of the considered halogenated systems, the bond distances of R─X, R─H, and X/H•••Y and the bond angles of R─X•••Y were analyzed. The obtained structural paramete

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