Computational Chemistry

Volume 5, Issue 3 (July 2017)

ISSN Print: 2332-5968   ISSN Online: 2332-5984

Google-based Impact Factor: 1.13  Citations  

Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives

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DOI: 10.4236/cc.2017.53008    888 Downloads   1,384 Views   Citations

ABSTRACT

Hydrogen bonding (HB) sites in three pyrimidine compounds derivatives (DP), namely 4-(4-fluorophenyl)-6-(furan-2-yl) pyrimidin-2-amine (DP-1), 4-(4-chlorophenyl)-6-(furan-2-yl) pyrimidin-2-amine (DP-2) and 4-(4-bromophenyl)-6-(furan-2-yl) pyrimidin-2-amine (DP-3), have been investigated by quantum chemistry methods, especially at HF/6-311+G(d,p) and B3PW91/6-311+G(d,p) levels. Hydrogenfluori deserved as probe for hydrogen bonding complexes. Molecular electrostatic potential maps, geometricparameters of HB complexes, as well as energetic parameters of the complexation reactions have been computed. Finally, one out of two nitrogen atoms of pyrimidine nucleus has been identified as the major hydrogen bonding site in the three pyrimidine derivatives, with respective percentages of around 83.0% and 93.2% at HF/6-311+G(d,p) and B3PW91/6-311+G(d,p) levels.

Cite this paper

Traore, Y. , Bamba, K. , Ziao, N. , Affi, S. and Kone, M. (2017) Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives. Computational Chemistry, 5, 91-102. doi: 10.4236/cc.2017.53008.

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