Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y = C, Si and n = 1-5) complexes as a working model.

Abstract

This paper reports results of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding in complexes pairing CF3Cl and SiF3Cl with (LiCN)n complexes, where n varies from 1 to 5. Molecular geometries and stabilization energies of title complexes are calculated at the MP2 level with 6-311++G(d,p) basis set. Cooperative effects are found in terms of structural and energetic properties when lithium, halogen, and tetrel bonds are present in these complexes simultaneously. Our results reveal that strength of halogen and tetrel bondings are enhanced due to cooperativity of Li···N interactions in lithium bonded complexes. Good linear correlations between cooperativity parameters and electronic properties of complexes were established in the present study.