State of the art and perspectives in the application of quantum chemical prediction of 1 H and 13 C chemical shifts and scalar couplings for structural elucidation of organic compounds

Armando Navarro-Vázquez

doi:10.1002/mrc.4502

State of the art and perspectives in the application of quantum chemical prediction of ¹ H and ¹³ C chemical shifts and scalar couplings for structural elucidation of organic compounds

Magn Reson Chem. 2017 Jan;55(1):29-32. doi: 10.1002/mrc.4502. Epub 2016 Sep 9.

Author

Armando Navarro-Vázquez¹

Affiliation

¹ Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50670-901, Recife, PE, Brazil.

PMID: 27531665
DOI: 10.1002/mrc.4502

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.