FT-IR, FT-Raman Spectra and Quantum Mechanical Study of Piperidine-3-carboxylic Acid and Its Tautomers, Isomers
OPTICS AND SPECTROSCOPY, cilt.116, sa.6, ss.906-918, 2014 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 116 Sayı: 6
- Basım Tarihi: 2014
- Doi Numarası: 10.1134/s0030400x14060204
- Dergi Adı: OPTICS AND SPECTROSCOPY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.906-918
- Gazi Üniversitesi Adresli: Evet
Özet
The mid-IR, far-IR, and Raman spectra of piperidine-3-carboxylic acid were measured and interpreted with support of the MP2 andB3LYP/6-311++G(d, p) calculated harmonic vibrational spectra. 10 stable piperidine-3-carboxylic acid tautomers/isomers were found after B3LYP, calculations. The experimental absorption bands of carboxylate (COO-) group show that the free piperidine-3-carboxylic acid molecule exists in zwitterionic form and the most stable tautomer ( NAT-1) can be stabilized by an intramolecular N-H center dot center dot center dot O hydrogen bond. All vibrational frequencies of NAT-1 assigned in detail with the help of total energy distribution (TED). The experimental vibrational wave numbers were compared with the calculated data.