[13C]Dynamic NMR and Molecular Modeling of 2,4-Bis(N-Pyrrolidinyl)-6-chloro-s-triazine |
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Authors: | Rumjanek Victor M da Costa João Batista N Echevarria Áurea Cavalcante Márcia F |
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Institution: | (1) Department of Chemistry, Universidade Federal Rural do Rio de Janeiro, km 47 da Antiga Rio-SP Seropédica, 23851-970 Rio de Janeiro, Brazil |
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Abstract: | The room temperature 13C]NMR spectrum of 2,4-bis(N-pyrrolidinyl)-6-chloro-s-triazine shows doubled signals for the pyrrolidine rings, which suggests restricted rotation about the Ar-C—N bond. The rotational barrier around this bond was determined by 13C]dynamic NMR (DNMR) spectra run at different increasing temperatures and also by the PM3 Hamiltonian contained in the MOPAC package. The values thus obtained, 16.6 and 13.6 kcal mol–1, respectively, are in good agreement. |
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Keywords: | NMR [13C]NMR 2 4-bis(N-pyrrolidinyl)6-chloro-s-triazine variable temperature molecular modeling rotational barrier |
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