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...

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Detalles Bibliográficos
Autores principales: Talaga, Piotr, Brela, Mateusz Z., Michalak, Artur
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2017
Materias:
Original Paper
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

Internet

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

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