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On the origin of internal rotation in ammonia borane
The internal rotation in ammonia borane (AB) was studied on the basis of natural orbitals for chemical valence (NOCV) and eigenvectors for Pauli repulsion (NOPR). We found that the total hyperconjugation stabilization (ca. 5 kcal mol(−1)), based on the charge transfer from the occupied σ (B–H) orbit...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4072093/ https://www.ncbi.nlm.nih.gov/pubmed/24863530 http://dx.doi.org/10.1007/s00894-014-2272-y |