An ab initio study of halogen-olefin molecular complexes
โ Scribed by Barry Toyonaga; Michael R. Peterson; George H. Schmid; I.G. Csizmadia
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 632 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
In serine proteases (SPs), the Hbond between His57 and Asp102 and that between Gly193 and the transition state intermediate play a crucial role in enzymatic function. To shed light on the nature of these interactions, we have carried out ab initio molecular dynamics simulations on complexes represen
The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli