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A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO₂ torsional motion on the applied wavefunction and basis set.

ABSTRACT: HF, B3LYP, and MP2 wave functions in combination with Pople 6-31, 6-311 augmented with polarization functions on all atoms and Dunning double- and triple-zeta basis sets have been employed to investigate the structures and torsional potential function of the nitro group in 2-nitropyridine-N-oxide (2-NPO) and a variety of its fluorinated derivatives. The augmentation of the basis sets with diffuse functions showed a marked effect on the profile and barriers of the NO₂ torsional potential. Depending on the applied model chemistry, the heterocyclic ring in some 2-NPOs has proved to be non-planar. The non-planarity of the ring was characterized by Cremer-Pople puckering amplitude Q. The disruption of the ring planarity in some NPOs was accounted for the distinctive rea

SUBMITTER: Dakkouri M

PROVIDER: S-EPMC7088725 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO₂ torsional motion on the applied wavefunction and basis set.

OmicsDI is part of the ELIXIR infrastructure

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Dataset Information

A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis set.

OmicsDI is part of the ELIXIR infrastructure

Tweets

A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO₂ torsional motion on the applied wavefunction and basis set.