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ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems
The analysis of the electronic-structure changes along IRC paths for double-proton-transfer reactions in the formamide dimer (R1), formamide–thioformamide system (R2), and the thioformamide dimer (R3) was performed based on the extended-transition-state natural orbitals for chemical valence (ETS-NOC...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5741796/ https://www.ncbi.nlm.nih.gov/pubmed/29273840 http://dx.doi.org/10.1007/s00894-017-3564-9 |