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Academic literature on the topic 'Fukui indices'

Author: Grafiati

Published: 28 May 2022

Last updated: 30 July 2025

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Journal articles on the topic "Fukui indices"

1

Rahmouni, Ali, Moufida Touhami, and Tahar Benaissa. "Fukui Indices as QSAR Model Descriptors." International Journal of Chemoinformatics and Chemical Engineering 6, no. 2 (2017): 31–44. http://dx.doi.org/10.4018/ijcce.2017070103.

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This article describes the Quantitative structure–activity relationship models of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine inhibition of the human immunodeficiency virus (HIV-1) reverse transcriptase (RT) was developed using the multi linear regressions method. These studies were performed using 60 compounds with the help of quantum descriptors as Ionization Potential, Electron Affinity, Softness, global Electrophilicity index and Fukui functions. These indices are obtained at the DFT/B3LYP level of quantum calculation. The statistical quality of the QSAR models was assessed using sta

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2

Roy, Ram Kinkar, Sourav Pal, and Kimihiko Hirao. "On non-negativity of Fukui function indices." Journal of Chemical Physics 110, no. 17 (1999): 8236–45. http://dx.doi.org/10.1063/1.478792.

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3

Kinkar Roy, Ram, Kimihiko Hirao, and Sourav Pal. "On non-negativity of Fukui function indices. II." Journal of Chemical Physics 113, no. 4 (2000): 1372–79. http://dx.doi.org/10.1063/1.481927.

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4

Charif, Imad Eddine, Wafaa Benchouk, and Sidi Mohamed Mekelleche. "Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices." Progress in Reaction Kinetics and Mechanism 42, no. 3 (2017): 289–99. http://dx.doi.org/10.3184/146867817x14954764850324.

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The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5 H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural char

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5

Balawender, Robert, and Ludwik Komorowski. "Atomic Fukui function indices and local softness ab initio." Journal of Chemical Physics 109, no. 13 (1998): 5203–11. http://dx.doi.org/10.1063/1.477137.

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6

Saha, Soumen, Rituparna Bhattacharjee, and Ram Kinkar Roy. "Hardness potential derivatives and their relation to Fukui indices." Journal of Computational Chemistry 34, no. 8 (2012): 662–72. http://dx.doi.org/10.1002/jcc.23177.

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7

Sánchez-Márquez, Jesús. "Correlations between Fukui Indices and Reactivity Descriptors Based on Sanderson’s Principle." Journal of Physical Chemistry A 123, no. 40 (2019): 8571–82. http://dx.doi.org/10.1021/acs.jpca.9b05571.

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8

Korchowiec, J., H. Gerwens, and K. Jug. "Relaxed Fukui function indices and their application to chemical reactivity problems." Chemical Physics Letters 222, no. 1-2 (1994): 58–64. http://dx.doi.org/10.1016/0009-2614(94)00319-x.

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9

Amalʼchieva, Olga A., Vyacheslav S. Grinev, Ilya A. Demeshko, and Alevtina Yu Yegorova. "Interaction of 3H-furan-2-ones and 4-oxobutanoic acids with 2-(aminophenyl)methanol." Izvestiya of Saratov University. Chemistry. Biology. Ecology 22, no. 3 (2022): 244–50. http://dx.doi.org/10.18500/1816-9775-2022-22-3-244-250.

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Reactions of 4-oxobutanoic acids as well as their cyclic analogues 3H-furan-2-ones with 1,3-binucleophilic reagent (2-aminophenyl) methanol lead to the formation of 1-R-5H-benzo[d]pyrrolo[2,1-b][1,3]oxazines and 3a-R-2,3,3a-trihydro-5H-benzo[d]pyrrolo[2,1-b][1,3]oxazin- 1-ones, respectively. Quantum-chemical calculations of the Fukui reactivity indices and local hardness have substantiated the mechanisms of the reactions carried out. According to the calculated values of the Fukui indices, in the (2-aminophenyl)methanol molecule, compared to the hydroxyl, the amino group has a higher nucleophi

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10

Nassri, A., M. M. El Hammoumi, A. El Bachiri, S. El Youssfi, Y. Kandri Rodi, and A. Touimi Benjelloun. "DFT Study of (1 R, 2 R, 4 R)-Limonene-1, 2-diol Synthesis from the cis and trans-Limonene Oxide Hydrolysis." Журнал структурной химии 65, no. 5 (2024): 125906. http://dx.doi.org/10.26902/jsc_id125906.

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In this study, we investigated the reaction between water and cis and trans limonene oxide mixture in the presence of ethyl carbamate ((R ) -N- ( α-methyl-benzyl) ethyl carbamate), and we obtained (1 R,2 R,4 R )-Limonene-1,2-diol and trans-limonene oxide. This study was carried out using the quantum- mechanical method of density functional theory (DFT) B3LYP-D3/6-31+G (d, p) to theoretically explain that 1,2-limonene diol hydrolysis product derived from cis-limonene oxide was obtained; however, trans-limonene oxide did not react (regioselectivity). For this reason, we have exploited the Fukui´

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Books on the topic "Fukui indices"

1

Islas, Dalia Peña. Ra theki zukua na fuki badi: Los recortes de papel en la limpia del badi : "Don Horacio" en la comunidad del Aguacate, Tenango de Doria, Hidalgo. PCMyC, 2019.

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