title: Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds.
abstract: Quantum chemical calculations have been performed to study the interplay between halogen bond and lithium bond in the ternary systems FX-C6H5CN-LiF, FLi-C6H5CN-XF, and FLi-C6H5X-NH3 (X = Cl, Br, and I) involving aromatic compounds. This effect was studied in terms of interaction energy, electron density, charge transfer, and orbital interaction. The results showed that both FX-C6H5CN-LiF and FLi-C6H5CN-XF exhibit diminutive effects with the weakening of halogen bond and lithium bond, while FLi-C6H5X-NH3 displays synergistic effects with the strengthening of halogen bond and lithium bond. The nature of halogen bond and lithium bond in the corresponding binary complexes has been unveiled by the quantum theory of atoms in molecules methodology and energy decomposition analysis.
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
authors.forename: Mingxiu
authors.initials: M
authors.lastname: Liu
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
authors.forename: Mengyang
authors.initials: M
authors.lastname: Cai
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China. liqingzhong1990@sina.com.
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Li
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
authors.forename: Wenzuo
authors.initials: W
authors.lastname: Li
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
authors.forename: Jianbo
authors.initials: J
authors.lastname: Cheng
mesh_terms: D006219:Halogens / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006219:Halogens; D009930:Organic Chemicals; D008094:Lithium
keywords: Diminutive effects; Halogen bond; Lithium bond; Synergistic effects