Density Functional Theory Study on Conformers of Benzoylcholine Chloride
Yazarlar (3)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
Prof. Dr. Fatih Ucun Süleyman Demirel Üniversitesi, Türkiye
Prof. Dr. Ahmet Tokatlı Süleyman Demirel Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Journal of Spectroscopy | ||
| Dergi ISSN | 2314-4920 Dergi Bilgileri (2013) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2013 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2013 |
| Cilt / Sayı / Sayfa | 1 / 1 / 1–10 | DOI | 10.1155/2013/369342 |
| Makale Linki | http://www.hindawi.com/journals/jspec/2013/369342/ | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
|
||
| Özet |
| The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2‐benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6‐31++G(d) basis set. The comparison of the experimental and calculated infrared (IR), Raman, and nuclear magnetic resonance (NMR) spectra has indicated that the experimental spectra are formed from the superposition of the spectra of two lowest energy conformers of the compound. So, it was concluded that the compound simultaneously exists in two optimized conformers in the ground state. Also the natural bond orbital (NBO) analysis has supported the simultaneous exiting of two conformers in the ground state. The calculated optimized geometric parameters (bond lengths and bond angles) and vibrational … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |