The effect of solvent on the internal rotation of formamide: A CNDO/2-solvaton method study |
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Authors: | Anthony J. Duben Stanislav Miertus |
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Affiliation: | (1) Chemistry Department South Dakota School of Mines and Technology, 57701 Rapid City, SD, USA;(2) Polymer Institute Slovak Academy of Sciences Dubravska Cesta, 809 34 Bratislava, Czechoslovakia;(3) Present address: Slovak Technical University, Faculty of Chemistry, Bratislava, Czechoslovakia |
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Abstract: | The effect of solvent on the barrier to internal rotation of formamide had been studied using a solvaton method within the CNDO/2 parameterization. The experimental trend of increasing rotational barrier with increasing solvent dielectric constant has been reproduced. A critical examination of the manner in which interactions between solute and solvent were allowed to modify solute energies and the polarization of the solute wavefunction was performed.Work performed while A.J.D. was a visting scientist at the Polymer Institute of the Slovak Academy of Sciences sponsored under the exchange program between the U.S. National Academy of Sciences and the Czechoslovak Academy of Sciences during the summer of 1980. |
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Keywords: | Solvation CNDO Solvaton Formamide |
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