DFT calculations of amine-imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with water

Authors

  • Ahmed A. Hasanein,

    Corresponding author
    1. Department of Chemistry, Faculty of Science, Alexandria University, P.O. box 426, Ibrahimia, 21321, Alexandria, Egypt
    Current affiliation:
    1. Department of Chemistry, Faculty of Science, Beirut Arab University, Debbieh Campus, Lebanon
    • Department of Chemistry, Faculty of Science, Alexandria University, P.O. box 426, Ibrahimia, 21321, Alexandria, Egypt
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  • Samir A. Senior

    1. Department of Chemistry, Faculty of Science, Alexandria University, P.O. box 426, Ibrahimia, 21321, Alexandria, Egypt
    Current affiliation:
    1. Department of Chemistry, Faculty of Science, King Abdulaziz University, Rabigh Campus, Saudia Arabia
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Abstract

Amine-Imine tautomerization in 2-amino-pyrimidine (I), 2-amino-4,6-dichloropyrimidine (II), 2-amino-4,6-dimethylpyrimidine (III), and 2-amino-4,6-dimethoxypyrimidine (IV) and their 1:1 and 1:2 H-bonded complexes with water have been studied using the B3LYP/6-31++G** method. Optimum molecular geometries, electronic properties, and energetics of these systems have been discussed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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