期刊
CRYSTENGCOMM
卷 13, 期 10, 页码 3580-3591出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0ce00760a
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资金
- Ministry of Science and Technological Development of the Republic of Serbia [172014, 172035]
Sulfur atom is generally considered as a weak hydrogen bonding acceptor which is mostly explained by its low electronegativity. This is a background, and motivation, for this study that aims to provide additional insight into electronic features of the sulfur acceptor. The analysis of sulfur's electronic features uses high-resolution, low-temperature X-ray diffraction datasets on 4-methyl-3-thiosemicarbazide (MeTSC) and salicylaldehyde thiosemicarbazone (SalTSC). The total electron density distribution was modeled using Hansen-Coppens multipole model. The fact that MeTSC crystallizes with two crystallographically independent (but chemically equivalent) molecules, engaging in partly different D-H center dot center dot center dot S interactions, has, quite conveniently, enabled the examination of fine effects of the D-H center dot center dot center dot S interactions on the lone pairs electron density of the two S acceptors. The deformation density distribution, topological analysis of the total experimental charge density rho(r) and its Laplacian (del(2)rho(r)), and, finally, electrostatic potential all point to the great flexibility of the S acceptor and its ability to adjust to the spatial distribution of the interacting donor groups. Toroidal accumulation of the S lone pairs electron density, strong value of the negative electrostatic potential even at a distance of 3.1 angstrom from the S nucleus, and interpenetration of the van der Waals spheres for the donor and S acceptor atoms are all an indication of sulfur's capacity to simultaneously engage in a greater number of interactions than conventional acceptors such as O and N.
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