Ab initio and semiempirical (AM1) structural studies of O-(2,2,2-trichloro-1-hydroxyethyl)-benzamidoxime and its hydrogen bonded dimer
✍ Scribed by Rajendra M. Srivastava; Manuel Braga; Ricardo Longo; Nereide S.S. Magalhães
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 358 KB
- Volume
- 375
- Category
- Article
- ISSN
- 0022-2860
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## Abstract For Abstract see ChemInform Abstract in Full Text.
Seven crystalline N'-alkyl-N2-arylthioureas were studied by I3C CP/MAS NMR and by IR spectroscopy. The double set of signals in I3C CP/MAS spectra indicates that molecules of N'-ethyl-Nz-(3-methy1phenyl)thiourea and N'-ethyl-N2-(4-methyIphenyl)thiourea are crystallographically non-equivalent. N'-Pro
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