The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex: A theoretical and experimental study of dihalogen bonds and other noncovalent interactions

Juan F. van der Maelen, Mario Ceroni, Javier Ruiz

Research output: Contribution to journalArticlepeer-review

Abstract

The synthesis and X-ray structure determination of the [Mn(CO)4{(C6H5)2P-SC(Br2)-P(C6H5)2}]Br complex (1) are described. The C-Br...Br dihalogen bond present in 1 has been characterized by means of topological studies of the electron density. Both the quantum theory of atoms in molecules and the electron localization function approaches have been applied to several theoretically calculated wavefunctions as well as to an X-ray constrained wavefunction. In addition, a number of theoretical techniques, such as the source function, the reduced density gradient method and the interacting quantum atoms approach, among others, have been used to analyse the dihalogen bond as well as several intramolecular interactions of the type C-H...Br-C which have also been detected in 1. The results show clearly that while bonding in the latter interactions are dominated by electrostatic components, the former has a high degree of covalency.

Original languageEnglish
Pages (from-to)802-814
Number of pages13
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume76
DOIs
StatePublished - 1 Oct 2020

Bibliographical note

Funding Information:
The following funding is acknowledged: Ministerio de Econ-omía y Competitividad (contract No. MAT2016-78155-C2-1-R); Gobierno del Principado de Asturias (grant No. GRUP-IN-14-060); Ministerio de Ciencia e Innovación (contract No. PID2019-109975GB-100).

Publisher Copyright:
© 2020 International Union of Crystallography

Keywords

  • Electron localization function (ELF)
  • Halogen bonds
  • Noncovalent interactions
  • Quantum theory of atoms in molecules (QTAIM)
  • X-ray constrained wavefunction (XCW)

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