Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (01): 52-56.doi: 10.3866/PKU.WHXB20050111

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The Structure and Properties of the Hydrogen Bond between Complex of Pyridazine and Water

LI Quan;HUANG Fang-Qian   

  1. College of Chemistry, Sichuan Normal University, Chengdu 610066
  • Received:2004-06-04 Revised:2004-08-28 Published:2005-01-15
  • Contact: LI Quan

Abstract: The hydrogen bond structure and interaction energy on the ground state of pyridazine and water complex have been studied by the B3LYP and MP2 methods. All calculations show that there are strong interactions in the N…H-O hydrogen bond and there are large red-shifts for the symmetric H-O stretching vibrational frequencies in the pyridazine and water complex. The low-lying singlet 1(n,π*) and 1(π,π*) vertical excitations of the monomer pyridazine and the hydrogen bond between the pyridazine and water molecules have been investigated by the time-dependent density functional theory TDB3LYP method.

Key words: Pyridazine, Hydrogen bond, Vertical excitations, Density functional theory