Modified Hückel molecular orbital calculation of nuclear spin coupling constants in simple hydrocarbons and aldehydes

The performance of hybrid density functi

The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons

✍ Ola B. Lutnæs; Torgeir A. Ruden; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB 👁 1 views

Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the