Computational Study of Complexation in LiH:nNH₃ (n = 1-4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds.

ABSTRACT: Ab initio and density functional theory (DFT) calculations are employed to investigate LiH:nNH₃ (n = 1-4) cluster complexes. The nature of the interactions is analyzed using molecular electrostatic potential maps, quantum theory of atoms in molecules, delocalization indices, and electron density difference maps. In the presence of LiH, NH₃ molecules engage in several types of noncovalent interactions, namely, hydrogen bonding (HB), lithium bonding (LB), and dihydrogen bonding (DHB). The LiH:NH₃ dimer is stabilized primarily through Li···N interactions. The role of these noncovalent interactions in complexes having more than one NH₃ molecule, for example, hetero-trimer, tetramer, and pentamer structures, is also examined. Increasing the number of

SUBMITTER: Krishna 

PROVIDER: S-EPMC12008738 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature