A DFT study of ۱۷O NMR parameters of Benzyl ethers Components

Nuclear Magnetic Resonance (NMR) is a useful technique for studying the structure of chemical and biological systems, from small molecules to complicated structures such as nucleic acids and proteins. Chemical shifts and spin–spin coupling serve to recognize the molecular conformation, composition and environment of the moiety. However, the investigation and understanding of the relationships between molecular structure and measured NMR parameters can sometimes be quite difficult, and need the support of theoretical calculations [۱].Theoretical methods for the prediction of the nuclear magnetic resonance (NMR) parameters of molecules have become a useful quantum chemical tool. A number of papers have recently appeared in the literature concerning the calculation of NMR chemical shift (CS.) by quantum-chemistry methods [۲-۵].

کلیدواژه ها:

DFT ، ۱۷O ، NMR ، Benzyl ethers