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Quantum mechanical prediction of chemical shifts and scalar couplings involving 1 H and 13 C nuclei is now a popular tool in structural elucidation of organic compounds. Here, we summarize… Click to show full abstract
Quantum mechanical prediction of chemical shifts and scalar couplings involving 1 H and 13 C nuclei is now a popular tool in structural elucidation of organic compounds. Here, we summarize the current state of the art and present to the reader present limitations and problems, mostly related to treatment of conformational flexibility, as well as future perspectives and potential applications in the field.
Keywords:
chemical shifts;
shifts scalar;
scalar couplings;
organic compounds;
structural elucidation;
elucidation organic
Journal Title: Magnetic Resonance in Chemistry
Year Published: 2017
Link to full text (if available)
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Journal Title: Magnetic Resonance in Chemistry
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!