Journal
CHEMICAL PHYSICS LETTERS
Volume 628, Issue -, Pages 71-75Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2015.04.013
Keywords
Chalcogen bond; sigma-Hole; Electrostatic potential; Ab initio; AIM
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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. (C) 2015 Elsevier B.V. All rights reserved.
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