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Ab Initio and Molecular Mechanics Calculations of Various Substituted Ureas - Rotational Barriers and a New Parametrization for Ureas

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Abstract

High-level ab initio calculations have been performed on urea, methylurea, tetramethylurea and three isomers of dimethylurea to obtain accurate rotational barriers. Results of MP2(fc)/6-31 G(d) calculations are compared to those with lower basis sets and semiempirical calculations. The MM2(87) force field has been parameterized.

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  1. Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestr. 42, D-91054, Erlangen, Germany

    Thomas Strassner

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  1. Thomas Strassner
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Correspondence to Thomas Strassner.

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Strassner, T. Ab Initio and Molecular Mechanics Calculations of Various Substituted Ureas - Rotational Barriers and a New Parametrization for Ureas. J Mol Model 2, 217–226 (1996). https://doi.org/10.1007/s0089460020217

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  • DOI: https://doi.org/10.1007/s0089460020217

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