TY - JOUR
T1 - The X-ray constrained wavefunction of the [Mn(CO)4{(C6H5)2P-S-C(Br2)-P(C6H5)2}]Br complex
T2 - A theoretical and experimental study of dihalogen bonds and other noncovalent interactions
AU - van der Maelen, Juan F.
AU - Ceroni, Mario
AU - Ruiz, Javier
N1 - Publisher Copyright:
© 2020 International Union of Crystallography
PY - 2020/10/1
Y1 - 2020/10/1
N2 - 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.
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.
KW - Electron localization function (ELF)
KW - Halogen bonds
KW - Noncovalent interactions
KW - Quantum theory of atoms in molecules (QTAIM)
KW - X-ray constrained wavefunction (XCW)
UR - http://www.scopus.com/inward/record.url?scp=85092429801&partnerID=8YFLogxK
U2 - 10.1107/S2052520620009889
DO - 10.1107/S2052520620009889
M3 - Artículo
C2 - 33017314
AN - SCOPUS:85092429801
SN - 2052-5192
VL - 76
SP - 802
EP - 814
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ER -