Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F2CSe center dot center dot center dot NH3 center dot center dot center dot HX

作者：Guo, Xin; Li, Qingzhong^*

来源：Journal of Molecular Modeling, 2015, 21(6): 157.

DOI：10.1007/s00894-015-2701-6

• Chalcogen bond
• Covalent interaction
• Dual functions
• Hydrogen bond
• Interplay

High-level quantum chemical calculations of the ternary systems F2CSe center dot center dot center dot NH3 center dot center dot center dot HX (X=BeH, BH2, OH, CN, OCH3, Cl, and F) and the corresponding binary systems have been carried out in view of geometries, vibrational frequencies, interaction energies, orbital interactions, and electron densities. The molecular electrostatic potentials of F2CSe demonstrate that the Se atom could play a dual role of Lewis acid and base to form a chalcogen bond with NH3 and a hydrogen bond or a covalent interaction with HX, respectively. The chalcogen bond can compete with the hydrogen bond for the complexes involving F2CSe, but the covalent interaction is far stronger than the chalcogen bond. In the ternary complexes, both types of interactions are strengthened by each other, characterized by a shorter binding distance, a larger electron density, and a stronger orbital interaction. The covalent interaction has a greater enhancing effect on the chalcogen bond than the hydrogen bond does, resulting in a prominent shortening of similar to 0.23 angstrom distance for the Se center dot center dot center dot N distance in F2CSe center dot center dot center dot NH3 center dot center dot center dot BH3. The enhancement of both interactions in the ternary complexes has been understood with the electrostatic potentials and orbital interactions.

• 出版日期2015-6
• 单位烟台大学