Ab initio study and hydrogen bonding calculations of nitrogen and carbon chemical shifts in serine-water complexes
Yazarlar (1)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of the Mexican Chemical Society (Q4) | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2005 |
| Cilt / Sayı / Sayfa | 49 / 4 / 344–352 | DOI | – |
| Makale Linki | https://www.scielo.org.mx/scielo.php?pid=S1870-249X2005000400007&script=sci_arttext&tlng=en | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| 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 |
