1,2,3-三氮杂苯－(水)3复合物多体相互作用

The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） complex were investigated and the different lower energy structures were reported. Many-body analysis was also carded out to obtain relaxation energy and many-body interaction energy （two, three, and four-body）, and the most stable conformer has the basis set superposition error corrected interaction energy of -- 102.61 kJ/mol. The relaxation energy, two- and three-body interactions have significant contribution to the total interaction energy whereas four-body interaction was very small for 1,2,3-triazine-（water）3 complex.

Many‐body Interaction in 1,2,3‐Triazine‐(water)3 Complex

The interaction between 1,2,3‐triazine and three water molecules was studied using density functional theory B3LYP method at 6‐31++G** basis set. Various structures for 1,2,3‐triazine‐(water)_n (n=1, 2, 3) complex were investigated and the different lower energy structures were reported. Many‐body analysis was also carried out to obtain relaxation energy and many‐body interaction energy (two, three, and four‐body), and the most stable conformer has the basis set superposition error corrected interaction energy of?102.61 kJ/mol. The relaxation energy, two‐ and three‐body interactions have significant contribution to the total interaction energy whereas four‐body interaction was very small for 1,2,3‐triazine‐(water)₃ complex.