Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)

In the present study we have analyzed hydrogen bonding in dimer and trimer of oxalic acid, based on a recently proposed charge and energy decomposition scheme (ETS-NOCV). In the case of a dimer, two conformations, α and β, were considered. The deformation density contributions originating from NOCV’...

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Detaylı Bibliyografya
Asıl Yazarlar: Mitoraj, Mariusz P., Kurczab, Rafał, Boczar, Marek, Michalak, Artur
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: Springer-Verlag 2010
Konular:
Original Paper
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC2949554/
https://ncbi.nlm.nih.gov/pubmed/20505966
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-010-0740-6
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