Author(s)

Yafigui Traore, Kafoumba Bamba, Nahossé Ziao^*, Sopi Thomas Affi, Mamadou Guy-Richard Kone

Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université NanguiAbrogoua, Abidjan, Côte-d’Ivoire.

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.

Analgesic, Hydrogen Bonding, Pyrimidine Derivatives, Quantum Chemistry

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.