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Ab initio molecular orbital studies on the structure of the nitrenium ion and its implication

โœ Scribed by Lee, Shuit Tong; Morokuma, Keiji


Book ID
126837143
Publisher
American Chemical Society
Year
1971
Tongue
English
Weight
449 KB
Volume
93
Category
Article
ISSN
0002-7863

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Ab initio molecular orbital studies on t
โœ Ria Broer; P.Th. van Duijnen; W.C. Nieuwpoort ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 380 KB

Ab initio molecular orbital calcuiations using a contracted basis of gaussian orbitals on the system methanethiol/imidazole are reported. For the hydrogen bond S---H---N in this system, which was chosen as a mode1 for the active site of papain, a double-well potential was found at a S-N separation o