Enhancing the utility of 1JCH couplings constants in structural studies through optimized DFT analysis

Chem. Commun., 2019, Accepted Manuscript DOI: 10.1039/C9CC02469G, CommunicationAlexei V. Buevich, Josep Saur í, Teodor Parella, Nunziatina De Tommasi, Giuseppe Bifulco, R. Thomas Williamson, Gary E. Martin Commonly used DFT methods for calculation of 1JCH coupling constants have typically required the application of ad hoc correction factors, modifications of functionals, or empirical scaling to improve the fit... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Chem. Commun. latest articles - April 19, 2019 Category: Chemistry Authors: Alexei V. Buevich Source Type: research