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The effect of solvent on the internal rotation of formamide: A CNDO/2-solvaton method study

✍ 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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πŸ“œ SIMILAR VOLUMES


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✍ Klara Osapay; Gabor Naray-Szabo πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science βš– 398 KB

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

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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

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