Abstract:
:The ternary complexes ML∙∙∙PyZX2∙∙∙NH3 (ML = CuCl, CuCN, AgCN, and AuCN; Z = P, As, and Sb; X = H and F) have been investigated with quantum chemical calculations. The results showed that the existence of coordination interaction has a prominent enhancing effect on the strength of pnicogen bonding. Even in ML∙∙∙PySbH2∙∙∙NH3, ML∙∙∙PyAsF2∙∙∙NH3, and ML∙∙∙PySbF2∙∙∙NH3, the pnicogen bond varies from a purely closed-shell interaction to a partially covalent interaction. The coordination interaction results in the enlargement of the σ-hole on the pnicogen atom and thus the enhancement of pnicogen bonding. In addition, the contribution of orbital interaction is also important.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Tang Q,Li Qdoi
10.1007/s00894-016-2929-9subject
Has Abstractpub_date
2016-03-01 00:00:00pages
64issue
3eissn
1610-2940issn
0948-5023pii
10.1007/s00894-016-2929-9journal_volume
22pub_type
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