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A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO(2) torsional motion on the applied wavefunction and basis set
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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer US
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7088725/ https://www.ncbi.nlm.nih.gov/pubmed/32214758 http://dx.doi.org/10.1007/s11224-012-0198-5 |