Complex hydrogen bonding patterns in bis(2-aminopyrimidinium) selenate monohydrate. Interrelation among graph-set descriptors

Abstract

The hydrogen bonding patterns can be described on the basis of the graph-set approach. Since a set of individual hydrogen bonds create the hydrogen bonding pattern, these individuals can be described independently by the graph-set descriptors. The descriptors can be added to each other resulting in a descriptor of the pattern. Algebraic equations based on the graph-set descriptors are given. Alternatively, the hydrogen bonding pattern can be considered as an ordered molecular assembly. Therefore, the proper elementary graph-set descriptor, Ed a(n), associated with the molecules can be utilized to obtain a descriptor of hydrogen bonding patterns. The procedure of the appropriate graph-set summation, leading to the complex pattern, is described. © The Author(s) 2011.