TY - JOUR
T1 - Enhancing the utility of 1: J CH coupling constants in structural studies through optimized DFT analysis
AU - Buevich, Alexei V.
AU - Saurí, Josep
AU - Parella, Teodor
AU - De Tommasi, Nunziatina
AU - Bifulco, Giuseppe
AU - Williamson, R. Thomas
AU - Martin, Gary E.
PY - 2019/5/16
Y1 - 2019/5/16
N2 - © 2019 The Royal Society of Chemistry. Commonly used DFT methods for the calculation of 1JCH coupling constants have typically required the application of ad hoc correction factors, modification of functionals, or empirical scaling to improve the fit between predicted and experimental values. Here we demonstrate that highly accurate 1JCH coupling predictions can be obtained without such adjustments by careful selection of DFT methods for geometry optimization and J-coupling calculations (e.g. B3LYP/6-31G(d,p)(mixed)//mPW1PW/cc-pVTZ). The proposed method was cross-validated against a diverse set of 122 1JCH couplings and was successfully applied to the conformational and stereochemical analysis of strychnine and a previously unreported trachylobane diterpene natural product.
AB - © 2019 The Royal Society of Chemistry. Commonly used DFT methods for the calculation of 1JCH coupling constants have typically required the application of ad hoc correction factors, modification of functionals, or empirical scaling to improve the fit between predicted and experimental values. Here we demonstrate that highly accurate 1JCH coupling predictions can be obtained without such adjustments by careful selection of DFT methods for geometry optimization and J-coupling calculations (e.g. B3LYP/6-31G(d,p)(mixed)//mPW1PW/cc-pVTZ). The proposed method was cross-validated against a diverse set of 122 1JCH couplings and was successfully applied to the conformational and stereochemical analysis of strychnine and a previously unreported trachylobane diterpene natural product.
UR - http://www.mendeley.com/research/enhancing-utility-1-j-ch-coupling-constants-structural-studies-through-optimized-dft-analysis
U2 - 10.1039/c9cc02469g
DO - 10.1039/c9cc02469g
M3 - Article
C2 - 31041954
SN - 1359-7345
VL - 55
SP - 5781
EP - 5784
JO - Chemical Communications
JF - Chemical Communications
IS - 41
ER -