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Open accessResearch articleFirst published May, 2026

The effects of π-spacer on electronic properties,charge transfer,and chemical reactivity in D-A′-π-A configured molecules: Computational approach

Ismail Abubakari, Michael Kennedy Sanama, Melkizedeck Hiiti Tsere

Journal of Chemical Research

Open accessReview articleFirst published July, 2021

Computational studies of the thermodynamic properties,and global and reactivity descriptors of fluorescein dye derivatives in acetonitrile using density functional theory

Juma Mzume Juma, Said AH Vuai

Journal of Chemical Research

Open accessResearch articleFirst published January, 2021

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian [...]

Journal of Chemical Research

Free accessResearch articleFirst published April, 2015

Diels–Alder Reactions of α-Cyano α,β-Unsaturated Ketones with 2-Methyl-1,3-Butadiene: DFT Study of Mechanism,Reactivity and Regioselectivity

Azita Nouri, Ehsan Zahedi, Fateme Joneydi Jafari [...]

Progress in Reaction Kinetics and Mechanism

Search results

Articles (4)

Journals (0)

1-4 of 4 results for global reactivity descriptors

Sort by:

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Select all

Sort by:

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Open accessResearch articleFirst published May, 2026

The effects of π-spacer on electronic properties,charge transfer,and chemical reactivity in D-A′-π-A configured molecules: Computational approach

Ismail Abubakari, Michael Kennedy Sanama, Melkizedeck Hiiti Tsere

Journal of Chemical Research

Open accessReview articleFirst published July, 2021

Computational studies of the thermodynamic properties,and global and reactivity descriptors of fluorescein dye derivatives in acetonitrile using density functional theory

Juma Mzume Juma, Said AH Vuai

Journal of Chemical Research

Open accessResearch articleFirst published January, 2021

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian [...]

Journal of Chemical Research

Free accessResearch articleFirst published April, 2015

Diels–Alder Reactions of α-Cyano α,β-Unsaturated Ketones with 2-Methyl-1,3-Butadiene: DFT Study of Mechanism,Reactivity and Regioselectivity

Azita Nouri, Ehsan Zahedi, Fateme Joneydi Jafari [...]

Progress in Reaction Kinetics and Mechanism