On the synergetic effects of cyclic cooperativity in water clusters

Abstract

The present study delves into the question of how the strength of a hydrogen bond (HB) common to two or more cyclic HB networks is influenced by the cooperativity contributions (CCs) of these cycles. We employ the molecular tailoring approach-based method to calculate the cyclic CCs in water clusters, W_n (n = 6–20). The energy of an HB in a W_n cluster is estimated by adding the total cyclic CC to its counterpart in the respective dimer. The resulting HB energies closely match their full cluster counterparts, typically within 1.0 kcal mol⁻¹, with substantial CCs of these cyclic networks.