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Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation

Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C(5)H(4)N, X=NH(2), CH(3), H, CN, NO(2)) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S ch...

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Vydáno v:Molecules
Hlavní autoři: Bhattarai, Sumitra, Sutradhar, Dipankar, Chandra, Asit K., Zeegers-Huyskens, Therese
Médium: Artigo
Jazyk:Inglês
Vydáno: MDPI 2020
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7024555/
https://ncbi.nlm.nih.gov/pubmed/31963861
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25020416
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