Journal Highlight: Benchmark calculations of ²⁹Si–¹H spin–spin coupling constants across double bond

Benchmark calculations of ²⁹Si–¹H spin–spin coupling constants across double bond

Magnetic Resonance in Chemistry, 2012, 50, 278-283
Yury Yu. Rusakov, Leonid B. Krivdin, Valentina M. Nosova, Alexander V. Kisin

Abstract: Benchmark calculations of geminal and vicinal ²⁹Si–¹H spin–spin coupling constants across double bond in three reference alkenylsilanes have been carried out at both DFT and SOPPA levels in comparison with experiment. At the former, four density functionals, B3LYP, B3PW91, PBE0 and KT3, were tested in combination with five representative basis sets. At the latter, three main SOPPA-based methods, SOPPA, SOPPA(CC2) and SOPPA(CCSD), were examined in combination with the same series of basis sets. On the whole, the wavefunction methods showed much better results as compared to DFT, with the most efficient combination of SOPPA/cc-pVTZ-su2 characterized by a mean absolute error of only 0.4 Hz calculated for a set of nine coupling constants in three compounds with a sample span of around 40 Hz.

• This paper is free to view for all users registered on separationsNOW.com until the end of July 2012.
  After this time, you can purchase it using Pay-Per-View on Wiley Online Library.

• Click here to access the abstract of this paper >>>
  From the abstract page you can progress to read the full paper.

• Click here for more information about Magnetic Resonance in Chemistry >>>