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A comparative DFT study of the structure and vibration spectra of the intermediate of the OCS heterogeneous reaction

✍ Scribed by Hongwei Gao; Yue Yang; Lekun Liu


Book ID
113880698
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
771 KB
Volume
86
Category
Article
ISSN
1386-1425

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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: