title: Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies.
abstract: The nature of the interactions of furan and thiophene with hydrogen halides and lithium halides has been investigated using ab initio calculations and QTAIM analysis. The concept of molecule formation density difference (MFDD) is introduced to study weak hydrogen bond (HB) and lithium bond (LB) interactions. The results have shown the molecular electrostatic potentials of furan and thiophene, as well as of the hydrogen halides and lithium halides, determine the geometries of the complexes. Both the studied HB and LB interactions can be classified as "closed-shell" weak interactions. The topological properties and energy properties at the bond critical points of HB and LB have been shown to be exponentially dependent on intermolecular distances d(H-bond) and d(Li-bond), which enables interpretation of the strength of the HB and LB interactions in terms of these ρ(r) properties. Electron transfer plays a more important role in the formation of HB than in that of LB, while electrostatic interaction in LB is more dominant than that in HB.
authors.affiliation: Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, People's Republic of China.
authors.forename: Yanli
authors.initials: Y
authors.lastname: Zeng
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Li
authors.forename: Xueying
authors.initials: X
authors.lastname: Zhang
authors.forename: Shijun
authors.initials: S
authors.lastname: Zheng
authors.forename: Lingpeng
authors.initials: L
authors.lastname: Meng
mesh_terms: D005663:Furans / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008094:Lithium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D005663:Furans; D006219:Halogens; D013876:Thiophenes; D006859:Hydrogen; D008094:Lithium; C039281:furan