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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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📜 SIMILAR VOLUMES


DFT studies of the structure, vibrationa
✍ M. Szafran; I. Kowalczyk; J. Koput 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 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:

Vibrational spectra and quantum chemical
✍ A. Schmidt; A. S. Lindner; J. Casado; F. J. Ramírez 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 518 KB

## Abstract Modified nucleobases (MNs) are promising molecules with potential application in non‐linear optic (NLO) and drug design against a wide number of diseases. In the present paper we report studies on a cross‐conjugated mesomeric betaine, which can act as a MN, formed by the covalent union

X-ray and DFT studies of the structure,
✍ M. Szafran; I. Kowalczyk; J. Koput; A. Katrusiak 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 338 KB

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