Solvent effect on 14N NMR shielding of glycine, serine, leucine, and threonine: Comparison between chemical shifts and energy versus dielectric constant
Yazarlar (5)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. Heshmat Islamic Azad University, Science And Research Branch, İran
H. Aghaei Islamic Azad University, Science And Research Branch, İran
R. Ahmadi Islamic Azad University, Science And Research Branch, İran
K. Zare Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Bulletin of the Chemical Society of Ethiopia | ||
| Dergi ISSN | 1011-3924 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2007 |
| Cilt / Sayı / Sayfa | 21 / 1 / 111–116 | DOI | – |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-34249704669&partnerID=MN8TOARS | ||
| Özet |
| The polarizable continuum model (PCM) is employed to describe the system in the condensed phase. The performance of DFT and PCM in describing high order nonlinear mixed electric and magnetic effects in condensed phase are described. In this paper we consider the effect of 10 solvents with a wide range of dielectric constants on 4 amino acids. NMR shielding values (ppm), isotropic and anisotropic effects, energy interaction between solute and solvent, and the effect of hydrogen bond on shielding are described. Direct and indirect solvent effects on shielding are also calculated. The observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than on the change of molecular geometry induced by the solvent. © 2007 Chemical Society of Ethiopia. |
| Anahtar Kelimeler |
| 14N NMR shielding | Amino acids | Polarizable continuum model | Solvent effect | Solvent-induced shielding |
