Structures and Properties of Nicotinic Acid Dimer

  title={Structures and Properties of Nicotinic Acid Dimer},
  author={Li Yao Hui},
Nicotinic acid dimer was subjected to density functional theory calculations using B3LYP/6-311+G(d,p) basis set. Seven equilibrium isomers were located on the potential energy surface. The most stable structure isomer 1 has a strong N…H—O hydrogen-bonding interaction, and its calculated binding energy is -48.3 kJ·mol-1 corrected with basis set superposition error (BSSE). A normal-mode analysis of the vibrations of the seven isomers was carried out. The charge transfer (CT) and their… CONTINUE READING