| Yazarlar |
| Özet |
| The hydrogen bonding (HB) effects on the NMR shielding of selected atoms in a few Ser-nH 2 O complexes have been investigated with quantum mechanical calculations of the 15 N and 13 C tensors. Interaction with water molecules causes important changes in geometry and electronic structure of serine. Chemical shift calculations, geometry optimization and energies have been performed with ab ini-tio method at HF/6-31G* and HF/6-31G** levels with magnetic properties of the gauge-including atomic orbital method. There is evidence that intermolecular effects are important in determining the 15 N chemical shifts of free amino acid residue, to assign principal axes of the tensors, and some systematic trends appear from the analysis of the calculated values. |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of the Mexican Chemical Society |
| Dergi Tarandığı Indeksler | |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2005 |
| Cilt No | 49 |
| Sayı | 4 |
| Sayfalar | 344 / 352 |
