A theoretical study of cooperative and anticooperative effects on hydrogen-bonded clusters of water and the cyanuric acid

Abstract

Ab initio and density functional calculations are used to analyse the interaction between a molecule of the cyanuric acid and one, two and three molecules of water at B3LYP/6-311++ G(d,p) and MP2/6-311++ G(d,p) computational levels. Also, the cooperative effect (CE) in terms of the stabilisation energy of clusters is calculated and discussed. Depending on the geometry of clusters under study, the cooperative, non- or anti-CE was found with an increasing cluster size. Red shifts of N–H and C = O stretching frequencies illustrate a good dependence on the CE. The atoms in molecules theory is used to analyse the CE on topological parameters.

Keywords:

• hydrogen-bonded clusters
• cooperative effect
• cyanuric acid
• theoretical studies
• triazinetriol

Acknowledgements

We are very grateful to Dr Mahmood Reza Moradian from the English Department of Lorestan University for reading and corrections of this article.