✦ LIBER ✦
MM2 study of 20-hydroxy-4,7,13,16-tetraoxa-1,10-diazabicyclo [8,8,3] heneicosane and its formation controlled by hydrogen bonding
✍ Scribed by Ivan Stibor; Petr Holý; Pavel Hobza; Petr Čársky
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 610 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A van der Waals-type parameter set has been developed for hydrogen bonding in the MM2(85) force field to reproduce the structures and binding energies of complexes (HzOIz, (CH30H12, H3N . . HzO, H3N . . . HOCH3, (CH313N * HzO, and HCONHz . -. HzO reported in the literature. The MM2(85) force field modified in this way was then applied to the title compound to explain its unexpected stability, unusual properties of its hydroxyl group, and solvent effect on the reaction mechanism in the condensation of Kryptofix 22@ with epichlorohydrine.