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X-Ray, MP2 and DFT studies of the structure and vibrational spectra of homarinium chloride

✍ Scribed by M. Szafran; J. Koput; Z. Dega-Szafran; A. Katrusiak

Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
346 KB
Volume
700
Category
Article
ISSN
0022-2860

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The effect of hydrogen bonding, inter-and intramolecular electrostatic interactions on the conformation of 2-amino-pyridine betaine hydrochloride (1-carboxymethyl-2-amino-pyridinium chloride), 2-NH 2 PBH/Cl(c), in the crystal and its isolated molecules has been studied by X-ray diffraction, FT-IR, R

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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: