Empirical force field calculations on methylammonium chloride and its deuterated derivatives
β Scribed by T. Sundius; N. Meinander
- Book ID
- 119115628
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 474 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
Allyl cation geometries optimized using an extended version of MMP2, newly parameterized for localized and delocalized classical cations, compare favorably Ε½ . with those obtained at the MP2 full r6-31G\* level. Hence, the force field should provide good starting structures for ab initio calculation