A computational investigation of pyrrole borane as a potential hydrogen storage system

Irfan, Fathima  Rifana Mohamed; Masters, Sarah L.

doi:10.1016/j.comptc.2023.114156

Computational and Theoretical Chemistry

2023

DOI: 10.1016/j.comptc.2023.114156

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A computational investigation of pyrrole borane as a potential hydrogen storage system

Fathima Rifana Mohamed Irfan

Sarah L. Masters

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2024

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Cited by 2 publications

References 58 publications

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A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table

Alkorta,

Elguero

2024

Theor Chem Acc

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The properties (geometry, bond-dissociation enthalpies and proton affinities) of three azoles, pyrrole, imidazole and pyrazole, with twenty-two N-substituents R covering a significant part of the periodic table [1 (lithium group, alkaline), 2 (beryllium group, alkaline earth), 13 (boron group, triel), 14 (carbon group, tetrel), 15 (nitrogen group, pnictogen), 16 (oxygen group, chalcogen) and 17 (fluorine group, halogen) of the periods 2, 3 and 4 plus the hydrogen] have been calculated with the G4 composite ab initio method. These three properties were discussed with regard to the azole and to the group R using as model compound the amines H2N–R. The large set of compounds and their consistency allowed finding many equations that related different calculated properties. General properties such as bond-dissociation enthalpies, BDH, N–R bond lengths and proton affinities were tested in search of simple equations that explain the calculated properties. Graphical abstract

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A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table

Alkorta,

Elguero

2024

Theor Chem Acc

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Structural and thermochemical investigation of 1,3-bis(λ⁴-boraneyl)-1λ⁴,3λ⁴-imidazolidine adduct for chemical hydrogen storage

Irfan,

Masters

2024

Phys. Chem. Chem. Phys.

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A computational investigation of pyrrole borane as a potential hydrogen storage system

Cited by 2 publications

References 58 publications

A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table

A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table

Structural and thermochemical investigation of 1,3-bis(λ⁴-boraneyl)-1λ⁴,3λ⁴-imidazolidine adduct for chemical hydrogen storage

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A computational investigation of pyrrole borane as a potential hydrogen storage system

Cited by 2 publications

References 58 publications

A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table

A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table

Structural and thermochemical investigation of 1,3-bis(λ4-boraneyl)-1λ4,3λ4-imidazolidine adduct for chemical hydrogen storage

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Structural and thermochemical investigation of 1,3-bis(λ⁴-boraneyl)-1λ⁴,3λ⁴-imidazolidine adduct for chemical hydrogen storage