Conformational analysis of polysilanes by the empirical force field method
โ Scribed by John P. Hummel; Joseph Stackhouse; Kurt Mislow
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- French
- Weight
- 552 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0040-4020
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The conformational flexibility of //-gentiobiose has been studied by using convergent energy minimisation in a new force-field, with relaxation of all degrees of freedom. Twenty-four local minima are found in the q~,~,co-space. The free-cnthalpy differences are 1.7, 3.7, 5.1, 5.3, and from 5.9 to 29
## Abstract The parameters for the OPLSโAA potential energy function have been extended to include some functional groups that are present in macrocyclic polyketides. Existing OPLSโAA torsional parameters for alkanes, alcohols, ethers, hemiacetals, esters, and ketoamides were improved based on MP2/
## Abstract ^1^H NMR spectra of substituted cyclotrisilazanes are discussed in terms of conformational analysis. Experimental spectra are consistent with an equilibrium involving chair conformers, following from simulating the effect of phenyl substituents and the temperature dependence of methyl p