Theoretical Study on the Hydrogen Bonding Structures and Properties of 4-pyridinemethanol Dimer and Trimer

The hydrogen bonding structures and properties of the 4-pyridinemethanol dimer and trimer have been investigated using density functional theory(DFT) method and 6-311++G** basis set.Four and two ground states for the dimer and trimer respectively have been obtained by the optimized geometries and frequencies calculation.After basis set superposition error and zero-point vibration energy correction,it is found that the most stable dimer and trimer have strong hydrogen bonding interaction with-29.0174 and-61.1422 kJ/mol,respectively.Vibration analysis shows that both dimer and trimer have typical red-shift hydrogen bond.In addition,thermal stability indicates that the formation of dimer and trimer at 298.15 K and standard pressure is a non-spontaneous process.