Gas-phase NMR: Part I. Conformational energies of 1,2-disubstituted propanes and a comparison with MM2 and MNDO calculations

A comparison of conformational energies

A comparison of conformational energies calculated by molecular mechanics (MM2(85), Sybyl 5.1, Sybyl 5.21, and ChemX) and semiempirical (AM1 and PM3) methods

✍ Klaus Gundertofte; Jonas Palm; Ingrid Pettersson; Anders Stamvik 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 778 KB

Conformational energies of different conformers have been calculated for a series of molecules using various molecular mechanics and semiempirical methods. The quality of the force fields has also been tested by calculating barriers to rotation about carbon-carbon bonds. The molecular mechanics forc