Abstract
Cooperativity effects between a regium-bonding and a pnicogen-bonding interactions in a series of MF···PH3O···MF (M = Cu, Ag, Au) ternary complexes are investigated using theoretical calculations at the MP2/aug-cc-pVTZ(-PP) level. Except for the AuF···PH3O···AuF complex, a pnicogen bond and a regium bond can coexist in each ternary complex. The calculated cooperativity energies are all negative, which demonstrates a positive cooperativity between the pnicogen- and regium-bonding interaction. For each series of ternary complexes, the effect of a regium-bonding interaction on a pnicogen bond is more pronounced than that of a pnicogen bond on a regium bond. Quantum theory of atoms in molecules (QTAIM), electron density difference (EDD) and natural bond orbital (NBO) analyses are extremely useful to understand the mechanism of the cooperativity effects of pnicogen- and regium-bonding interactions. These calculations indicate enhanced charge density values, charge transfer values and second-order perturbation energies for both pnicogen- and regium-bonding interactions in the ternary complex as compared to the isolated binary systems. The cooperative mechanism of both interactions is mainly electrostatic.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
