Spectral analysis of acetylcholine halides by density functional theory calculations
Yazarlar (2)
Prof. Dr. Mustafa KARAKAYA Süleyman Demirel Üniversitesi, Türkiye
F. Ucun
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Journal of Structural Chemistry (Q4) | ||
| Dergi ISSN | 0022-4766 Dergi Bilgileri (2013) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2013 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-03-2013 |
| Cilt / Sayı / Sayfa | 54 / 2 / 321–331 | DOI | 10.1134/S0022476613020078 |
| Makale Linki | http://www.springer.com/chemistry/inorganic+chemistry/journal/10947 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
|
||
| Özet |
| The optimized molecular structures, vibrational frequencies and 1H and 13C NMR chemical shifts of acetylcholine halides (F, Cl, and Br) have been investigated using density functional theory (B3LYP) method with 6-311G(d) basis set. The comparison of their experimental and calculated IR, R and NMR spectra of the compounds has indicated that the spectra of three optimized minimum energy conformers can simultaneously exist in one experimental spectrum. Thus, it was concluded that the compounds simultaneously exist in three conformations in the ground state. The calculated optimized geometric parameters (bond lengths and bond angles), vibrational frequencies and NMR chemical shifts for the minimum energy conformers were seen to be in a good agreement with the corresponding experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions … |
| Anahtar Kelimeler |
| acetylcholine halide | DFT | IR | NMR | Raman | vibration |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 9 |
| Google Scholar | 14 |