I. Galetich, M. Kosevich, V. Shelkovsky
Mar 1, 1999
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Influential Citations
11
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Journal
Journal of Molecular Structure
Abstract
Abstract The temperature-dependent field ionization mass spectrometry method was applied to determine the interaction energy between 1-methyluracil and acrylamide, which mimics the side chains of the natural aminoacids Asparagine and Glutamine. The experimental enthalpy of formation of 1-methyluracil-acrylamide dimer derived from Vant-Hoff plots is −40.6±4.2 kJ mol−1. Two equilibrium geometry configurations of the 1-methyluracil-acrylamide dimer stabilized by intermolecular N–H⋯O H-bonds were found via quantum-chemical calculations at the DFT/B3LYP /6-31++G** and MP2/6-31+G* levels of theory. The two methods yielded similar interaction energies for the two configurations, which are in good agreement with the experimental result.