The niiiiimirin eiiergy coiiforrnatioiia are calcu1at.ed for P,.i-diketopiperasiiie ( I )Kl' ) and its 3,Mimethyl derivatives (DL-DMDKP and LL-DMDKP), usiiig a coiisisteiil force field approach developed previously. The energy funct,ion parameters that were not required in earlier calculations 011 a
Consistent force field calculations on the geometry of triethylamine
β Scribed by Wolfgang Robien; Louis Hellemans; Peter Wolschann
- Publisher
- Springer Vienna
- Year
- 1980
- Tongue
- English
- Weight
- 210 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0026-9247
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Two diaryl disulfides, bis(2βpyrimidyl)disulfide and diphenyldisulfide, have been characterized by molecular mechanics and molecular orbital calculations. When complexed with Cu(I), the pyrimidyl disulfide is known to have a unique 180Β° Cο£ΏSο£ΏSο£ΏC dihedral angle and to be coplanar. Our ana
A six-dimensional variational code, recently presented for the determination of the rovibrational energy levels of formaldehyde, has been used to refine a quartic potential surface of thioformaldehyde and simultaneously to optimize its geometry. The parameters have been adjusted to obtain as good ag