Relevant bibliographies by topics / Global electrophilicity

Contents

  1. Journal articles
  2. Book chapters

Academic literature on the topic 'Global electrophilicity'

Author: Grafiati
Published: 3 June 2025
Last updated: 31 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Global electrophilicity.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Global electrophilicity"

1

Roy, Ram Kinkar, V. Usha, Jozef Paulovič, and Kimihiko Hirao. "Are the Local Electrophilicity Descriptors Reliable Indicators of Global Electrophilicity Trends?" Journal of Physical Chemistry A 109, no. 20 (2005): 4601–6. http://dx.doi.org/10.1021/jp046505j.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Chakraborty, Tanmoy, and Dulal C. Ghosh. "Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors." International Journal of Chemoinformatics and Chemical Engineering 1, no. 2 (2011): 53–65. http://dx.doi.org/10.4018/ijcce.2011070104.

Full text
Abstract:
Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-à-vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side substitution on the parent moiety, correlate nicely with the theoretical descriptors. The global electrophilicity index of a molecule may be useful in predicting the mechanism of the drug receptor interac
APA, Harvard, Vancouver, ISO, and other styles
3

Jupp, Andrew R., Timothy C. Johnstone, and Douglas W. Stephan. "The global electrophilicity index as a metric for Lewis acidity." Dalton Transactions 47, no. 20 (2018): 7029–35. http://dx.doi.org/10.1039/c8dt01699b.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Roy, Ram Kinkar. "On the Reliability of Global and Local Electrophilicity Descriptors." Journal of Physical Chemistry A 108, no. 22 (2004): 4934–39. http://dx.doi.org/10.1021/jp038025i.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Ben El Ayouchia, Hicham, Lahoucine Bahsis, Hafid Anane, Luis R. Domingo, and Salah-Eddine Stiriba. "Understanding the mechanism and regioselectivity of the copper(i) catalyzed [3 + 2] cycloaddition reaction between azide and alkyne: a systematic DFT study." RSC Advances 8, no. 14 (2018): 7670–78. http://dx.doi.org/10.1039/c7ra10653j.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Bondarchuk, Sergey V., and Boris F. Minaev. "State-Dependent Global and Local Electrophilicity of the Aryl Cations." Journal of Physical Chemistry A 118, no. 17 (2014): 3201–10. http://dx.doi.org/10.1021/jp501740p.

Full text
APA, Harvard, Vancouver, ISO, and other styles
7

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
8

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.

Full text
Abstract:
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 comp
APA, Harvard, Vancouver, ISO, and other styles
9

Ayat Ahmed shukran, Lekaa Hussein Khdaim, and Kawther Kareem Raheem. "Theoretical study of folic acid and derivatives conjugated with Thymine through Density functional theory." Journal of Kufa for Chemical Sciences 3, no. 3 (2024): 57–67. https://doi.org/10.36329/jkcm/2024/v3.i3.15575.

Full text
Abstract:
The Geometry optimized has been investigated at ground state, B3LYP, 6-311G basis sets with density functional theory (DFT). Theoretical characteristics, like as shape and the HOMO-LUMO gap determined by DFT simulations, help the discovery of donating sites. Global reactivity characteristics of folic acid at the B3LYP/6-311G level have been computed in this work. The global reactivity descriptors include global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global hardness
APA, Harvard, Vancouver, ISO, and other styles
10

Panov, Alexey A. "DFT STUDY OF KETO-ENOL EQUILIBRIUM AND GLOBAL ELECTROPHILICITY OF HYDROXYMALEIMIDE DERIVATIVES." Доклады Российской академии наук. Химия, науки о материалах 508, no. 1 (2023): 111–16. http://dx.doi.org/10.31857/s2686953522600325.

Full text
Abstract:
For 36 3-hydroxymaleimide derivatives energies of enol and keto forms were calculated by DFT method. The results clearly show that with only few exceptions, enol form is energetically more favourable by 16–60 kJ mol–1, with energy difference depending on 4-substituent. Global electrophilic index was calculated for all the compounds in question, showing that keto form is generally more electrophilic, with electrophilicity strongly dependending on 4-substituent. Two possible structures of hydroxymaleimide anion were evaluated, with deprotonated oxygen atom being the most energetically favourable
APA, Harvard, Vancouver, ISO, and other styles
More sources

Book chapters on the topic "Global electrophilicity"

1

El Kassimi, Aziz, Mohammadine El Haddad, Rachid Laamari, Mamoune El Himri, Youness Achour, and Hicham Yazid. "Use of Natural Safiot Clay for the Removal of Chemical Substances From Aqueous Solutions by Adsorption: A Combined Experimental and Theoretical Study." In Mineralogy [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101605.

Full text
Abstract:
The main objective of this work was to investigate the potential of Natural Safiot Clay (NSC), as an adsorbent for the removal of two cationic dyes such as Basic Blue 9 (BB9) and Basic Yellow 28 (BY28) from single and binary systems in aqueous solutions. For this, the effects of three factors controlling the adsorption process, such as initial dye concentration, adsorbent dose, and initial pH on the adsorption extent, were investigated and examined. The natural safiot clay was characterized using the following technique: energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy
APA, Harvard, Vancouver, ISO, and other styles
2

Tiwari, Nikita, Lubna Jamal, and Anil Mishra. "Virtual Screening of Phytochemicals in Search of a Potential Drug Candidate for COVID-19: DFT Study and Molecular Docking." In COVID-19: Origin, Impact and Management (Part 2). BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815165944123010012.

Full text
Abstract:
The global health pandemic due to COVID-19 caused by SARS-CoV-2, affected and changed the world’s condition drastically. Herein, we evaluated the bioactivity of some phytochemicals as inhibitors against SARS-CoV-2 M provirus (6LU7) using computational models. We reported the optimization of phytochemicals employing density functional theory (DFT) with B3LYP/6-311G+(d,p) level theory. DFT calculations were employed to determine the free energy, dipole moment as well as chemical reactivity descriptors. Molecular docking has been performed against the SARS-CoV-2 M provirus to search the binding a
APA, Harvard, Vancouver, ISO, and other styles
3

Parambil Safna Hussan, Kodakkat, Indulekha Jayarajan Jithin Raj, Sailaja Urpayil, and Mohamed Shahin Thayyil. "Studies on Histamine H2-Receptor Antagonists by Using Density Functional Theory." In Drug Design - Novel Advances in the Omics Field and Applications [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.95322.

Full text
Abstract:
Density functional theory (DFT) is a quantum mechanical approach used to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. In this work, we have used DFT/B3LYP/6-31+G(d) level of theory to get insight into the molecular geometry and thermochemical properties of histamine H2-receptor antagonists. Histamine H2-receptor antagonists or H2 blockers are a group of pharmaceutical ingredients that reduce the amount of acid produced by the cells in the lining of the stomach. The potential H2 blockers inclu
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic 'Global electrophilicity' for particular source types:
Journal articles
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography