Journal
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 11, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-017-3502-x
Keywords
Pnictogen bond; Interaction energy decomposition; sigma-hole magnitude; Deformation energy; X-ray crystallography; Charge transfer
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Funding
- Polish Ministry of Science and Higher Education for the Faculty of Chemistry of Wroclaw University of Science and Technology
- Czech Academy of Sciences [RVO 61388963]
- Czech Science Foundation [P208/12/G016, 17-10377S]
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This paper presents a study of pnictogen bonding in a series of pyrazinea center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes. The whole series was studied computationally. Moreover, the pyrazine complexes with PCl5 and SbCl5 were prepared and characterized experimentally. It was found that the Pn-N distances are only slightly elongated when compared to the sum of covalent radii. The conformation of PnX(5) changed considerably upon the complex formation, which resulted in a significant change of the dipole moment of the PnX(5) fragment and a considerably more positive sigma-hole on the pnictogen atom. Finally, interaction energies were decomposed in order to provide a deeper insight into the nature of the studied pnictogen-bonded complexes.
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