An ab initio study on chalcogen-chalcogen bond interactions in cyclic (SHX)(3) complexes (X = F, Cl, CN, NC, CCH, OH, OCH3, NH2)

作者：Esrafili Mehdi D^*; Mohammadian Sabet Fariba

来源：Chemical Physics Letters, 2015, 628: 71-75.

DOI：10.1016/j.cplett.2015.04.013

• Chalcogen bond
• sigma-Hole
• Electrostatic potential
• Ab initio
• AIM

The possibility of formation of cyclic (SHX)(3) complexes is investigated by ab initio MP2/aug-cc-pVTZ calculations, where X= F, Cl, CN, NC, CCH, OH, OCH3 and NH2. In the optimized structures, each S atom acts as both an electron-pair donor and an electron-pair acceptor. The results indicate that (SHX)(3) complexes are stable, with interaction energies ranged from 3.92 to 14.74 kcal/mol. Many-body interaction energy analysis reveals that the two-body term is dominant, accounting for 87-98% of the total interaction energy. The nature of S S interactions is analyzed using parameters derived from the atoms in molecules analysis.

• 出版日期2015-5-16