论文部分内容阅读
Density functional theory B3LYP is employed to obtain the optimized geometries of the ground state and interaction energy for triazines and water complexes. The results show that the 1,2,3-triazine-water, 1,2,4-triazine-water and 1,3,5-triazine-water complex on the ground state have Cs, Cs and C1 symmetry, and strong hydrogen bonding interaction with ?17.83, ?17.38 and ?13.55 kJ/mol after basis set superposition error and zero-point vibration energy correction, respectively, and large red-shift for the symmetric H─O stretching vibration frequencies forming N···H─O hydrogen bond in the triazines complex. The first singlet (n, π*) vertical excitation energy of the monomer and the hydrogen bonding complexes between triazines and water is investigated by time-dependent density functional theory.
Density functional theory B3LYP is employed to obtain the optimized geometries of the ground state and interaction energy for triazines and water complexes. The results show that the 1,2,3-triazine-water, 1,2,4-triazine-water and 1 , 3,5-triazine-water complex on the ground state with Cs, Cs and C1 symmetry, and strong hydrogen bonding interaction with? 17.83,? 17.38 and? 13.55 kJ / mol after basis set superposition error and zero-point vibration energy correction , respectively, and large red-shift for the symmetric H─O stretching vibration frequencies forming N ··· H-O hydrogen bond in the triazines complex. The first singlet (n, π *) vertical excitation energy of the monomer and the hydrogen bonding complexes between triazines and water is investigated by time-dependent density functional theory.