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XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability

✍ Scribed by Nuria A. Illán-Cabeza; Tomás Peña-Ruiz; Miguel N. Moreno-Carretero


Publisher
Springer-Verlag
Year
2011
Tongue
English
Weight
700 KB
Volume
18
Category
Article
ISSN
1610-2940

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The structure and stability of Na(H,O),, and Na(NH,). (n= 1-6) have been calculated at the HF/3-21G level. For n24 Na(HIO), is a surface complex, where Na atom tends to be situated on the surface of (H,O), cluster. Na(NI-$), is an inclusion complex where Na is surrounded by NH3 molecules. Water-wate