title: State of the art and perspectives in the application of quantum chemical prediction of1H and13C chemical shifts and scalar couplings for structural elucidation of organic compounds.
abstract: Quantum mechanical prediction of chemical shifts and scalar couplings involving1H and13C 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.
authors.affiliation: Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50670-901, Recife, PE, Brazil.
authors.forename: Armando
authors.initials: A
authors.lastname: Navarro-Vázquez