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Computational and theoretical chemistry of newly synthesized and characterized 2,2^'-(5,5^'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides.

ABSTRACT: Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of which feature a chlorine atom attached to the phenyl ring, serve as valuable synthons for aryl coupling reactions. Analysis via ¹H-NMR and ¹³C-NMR spectroscopy, as well as density functional considerations through B3LYP functional correlation with 6-311 + + G(d) and 6-31G(d) basis set, revealed the observed LUMO/HOMO energies and charge transfer within the molecule. Additionally, the dipole moment, chemical hardness, softness, ionization potential, local reactivity potential

SUBMITTER: Ejaz SA

PROVIDER: S-EPMC10426183 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature

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Computational and theoretical chemistry of newly synthesized and characterized 2,2^'-(5,5^'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides.

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Dataset Information

Computational and theoretical chemistry of newly synthesized and characterized 2,2'-(5,5'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Computational and theoretical chemistry of newly synthesized and characterized 2,2^'-(5,5^'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides.