Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.



Unexpected chalcogen bonds in tetravalent sulfur compounds

Author affiliations

Abstract

In this manuscript we have combined a CSD (Cambridge Structural Database) analysis with theoretical calculations (RI-MP2/def2-TZVP level of theory) to study the importance of polarizability in chalcogen bonding interactions. It is well known that chalcogen bonds are stronger for less electronegative chalcogen atoms, i.e., S < Se < Te, and in the presence of electron-withdrawing substituents at the chalcogen. Herein, we report experimental and theoretical evidence (RI-MP2/def2-TZVP) that the chalcogen bond acceptor (Lewis base) has a preference in some cases for the σ-hole that is opposite to the more polarizable group instead of the more electron withdrawing one, as confirmed by Natural Bond Orbital (NBO) and Bader's theory of “atoms-in-molecules” computational tools.

Graphical abstract: Unexpected chalcogen bonds in tetravalent sulfur compounds

Back to tab navigation

Supplementary files

Publication details

The article was received on 21 Feb 2019, accepted on 09 May 2019 and first published on 09 May 2019


Article type: Paper
DOI: 10.1039/C9CP01033E
Phys. Chem. Chem. Phys., 2019, Advance Article

  •   Request permissions

    Unexpected chalcogen bonds in tetravalent sulfur compounds

    A. Franconetti, D. Quiñonero, A. Frontera and G. Resnati, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP01033E

Search articles by author

Spotlight

Advertisements