Shivhare Ayush, Dehariya Bharti, Gadre Shridhar R, Deshmukh Milind M
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar-470003, India.
Department of Scientific Computing, Modelling and Simulation & Department of Chemistry, Savitribai Phule Pune University, Pune-411007, India.
Phys Chem Chem Phys. 2024 Aug 14;26(32):21332-21336. doi: 10.1039/d4cp02580f.
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 ( = 6-20). The energy of an HB in a W 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, with substantial CCs of these cyclic networks.
本研究深入探讨了两个或多个环状氢键（HB）网络共有的氢键强度如何受到这些环的协同贡献（CCs）的影响。我们采用基于分子剪裁方法的手段来计算水簇W（W = 6 - 20）中的环状CCs。通过将总的环状CC添加到相应二聚体中的对应物上，估算W簇中HB的能量。所得的HB能量与其完整簇对应物紧密匹配，通常在1.0千卡/摩尔以内，这些环状网络具有显著的CCs。
