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:
Calculation of the vibrational spectra of pyridine betaine
✍ Scribed by Mirosław Szafran; Jacek Koput
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 605 KB
- Volume
- 381
- Category
- Article
- ISSN
- 0022-2860
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