Ab initio conformational analysis of glutamic acid, chemical shift anisotropy and population studies
Yazarlar (5)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran
M. T. Azad Islamic Azad University, İran
H. H. Haeri
Islamic Azad University, İran
Islamic Azad University, İran
K. Zare
Islamic Azad University, İran
Islamic Azad University, İran
Sh Hamedani Islamic Azad University, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Chemical Research Part S | ||
| Dergi ISSN | 0308-2342 | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2003 |
| Cilt / Sayı / Sayfa | 0 / 8 / 454–456 | DOI | 10.3184/030823503103175207 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-0345306807&partnerID=MN8TOARS | ||
| Özet |
| We report on glutamic acid rotation and its stable conformer in gas phase. The calculations were performed by HF/6-31G* and B31yp/6-31G* levels of theory. There is a pertubation in the population diagram of the C3 that shows nucleophilic or radical attack will probably occur at this site. This fact is confirmed by the charge distribution and CSA (chemical shift anisotropy) diagrams. The energies and the relative energies are given as a function of rotational angle. Also, low and high-energy barriers of N-H rotation computed at various level of theory have been obtained. Vibrational frequencies of the structure were done to verify the minima of the energy. |
| Anahtar Kelimeler |
| Conformational analysis | CSA | Glutamic acid |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 14 |
| Scopus | 31 |