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DFT Studies of the Structure and Vibrational Spectra of Isolated Molybdena Species Supported on Silica

✍ Scribed by Chempath, Shaji; Zhang, Yihua; Bell, Alexis T.


Book ID
126413828
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
255 KB
Volume
111
Category
Article
ISSN
1932-7447

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DFT studies of the structure, vibrationa
✍ M. Szafran; I. Kowalczyk; J. Koput πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 284 KB

Four of the most stable conformers of 2-amino-pyridine betaine (1-carboxymethyl-2-amino-pyridinium inner salt) monohydrates, 2-NH 2 PB$H 2 O, and one anhydrous were analyzed by the B3LYP/6-31G(d,p) calculations and compared with the X-ray data. Two types of optimized conformers can be distinguished: