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Theoretical Study on the Structures and Properties of Hydrogen Bonding Complexes between Diazines and Water
Author(s) -
Li Quan,
Huang FangQian,
Hu JingDan,
Zhao KeQing
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690318
Subject(s) - chemistry , counterpoise , hydrogen bond , pyridazine , density functional theory , natural bond orbital , intermolecular force , perturbation theory (quantum mechanics) , ground state , pyrazine , computational chemistry , water dimer , basis set , atomic physics , molecule , stereochemistry , organic chemistry , quantum mechanics , physics
Density functional theory B3LYP method and second‐order Moller‐Plesset perturbation theory MP2 method were employed to obtain the optimized geometries of the ground state and interaction energy for diazines and water complexes. The results show that the ground state complexes have strong hydrogen bonding interaction with −20.99, −16.73 and −15.31 kJ/mol after basis set superposition error and zero‐point vibration energy correction for pyridazine‐water, pyrimidine‐water and pyrazine‐water, respectively, and large red‐shift for the symmetric H–O stretching vibration frequencies due to the formation of N···H–O hydrogen bond in the diazine‐water complexes. The NBO analysis indicates that intermolecular charge transfer are 0.0316, 0.0255 and 0.0265 e respectively. In addition, the first singlet (n,π*) vertical excitation energy of the monomer and the hydrogen bonding complexes between diazines and water was investigated by time‐dependent density functional theory.