The results of systematic studies, using the CNDO/2-force model of Pulay and Torok, are presented for different methanol-water associations. The influence of the environment on the rotational harrier is discussed in detail. Molecular geometries, charge distributions and hvdration energies are also
The effect of solvent on the internal rotation of formamide: A CNDO/2-solvaton method study
β Scribed by Anthony J. Duben; Stanislav Miertus
- Book ID
- 104803375
- Publisher
- Springer
- Year
- 1981
- Tongue
- English
- Weight
- 637 KB
- Volume
- 60
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
The effect of solvent on the barrier to mlemal rotation of formamide has been studied using an ab inr110 4.31G method coupled with a polarizable Continuum model. The trend of inc~easmg rotatron barrier with mneasing solvent dielectric canstant is reproduced. Co~ofmational free energies were calculat
A molecular orbital calculation in the CNDO/Z approximation has been used to determine the possiiIe forms of the transition state for the hindered rotation in formamide, and geometrical optimisation is shown to be important in the determination of the theoretical energy barrier.