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

doi:10.1107/S2052520620009889

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 journal › Article › peer-review

5 Scopus citations

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 language	English
Pages (from-to)	802-814
Number of pages	13
Journal	Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume	76
DOIs	https://doi.org/10.1107/S2052520620009889
State	Published - 1 Oct 2020
Externally published	Yes

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)

Access to Document

10.1107/S2052520620009889

Cite this

van der Maelen, J. F., Ceroni, M., & Ruiz, J. (2020). 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. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 76, 802-814. https://doi.org/10.1107/S2052520620009889

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title = "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",

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.",

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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van der Maelen, JF, Ceroni, M & Ruiz, J 2020, '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', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 76, pp. 802-814. https://doi.org/10.1107/S2052520620009889

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. / van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier.
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 76, 01.10.2020, p. 802-814.

Research output: Contribution to journal › Article › peer-review

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AB - 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.

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