5 research outputs found
1,3-Phenylenediammonium dinitrate
In the title compound, C6H10N2
2+·2NO3
−, the dication lies on a crystallographic twofold rotation axis. The nitrate ions are linked to the dications though N—H⋯O hydrogen bonds, forming a three-dimensional network
An Ideal C3‑Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m‑Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors
An Ideal <i>C</i><sub>3</sub>‑Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by <i>m</i>‑Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors
The
anion-binding properties of two tripodal-based hexaureas appended
with the <i>m</i>-nitrophenyl (<b>1</b>) and pentafluorophenyl
(<b>2</b>) groups have been studied both experimentally and
theoretically, showing strong affinities for sulfate over other inorganic
oxoanions such as hydrogen sulfate, dihydrogen phosphate, bicarbonate,
nitrate, and perchlorate. The structural analysis of the sulfate complex
with <b>1</b> reveals that the receptor organizes all urea-binding
sites toward the cavity at precise orientations around a tetrahedral
sulfate anion to form an ideal <i>C</i><sub>3</sub>-symmetric
sulfate complex that is stabilized by 12 hydrogen-bonding interactions.
The receptor and the encapsulated sulfate are located on the threefold
axis passing through the bridgehead nitrogen of <b>1</b> and
the sulfur atom of the anionic guest. The high-level density functional
theory calculations support the crystallographic results, demonstrating
that the <i>C</i><sub>3</sub>-symmetric conformation of
the sulfate complex is achieved due to the complementary NH···O
between the receptor and sulfate
An Ideal <i>C</i><sub>3</sub>‑Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by <i>m</i>‑Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors
The
anion-binding properties of two tripodal-based hexaureas appended
with the <i>m</i>-nitrophenyl (<b>1</b>) and pentafluorophenyl
(<b>2</b>) groups have been studied both experimentally and
theoretically, showing strong affinities for sulfate over other inorganic
oxoanions such as hydrogen sulfate, dihydrogen phosphate, bicarbonate,
nitrate, and perchlorate. The structural analysis of the sulfate complex
with <b>1</b> reveals that the receptor organizes all urea-binding
sites toward the cavity at precise orientations around a tetrahedral
sulfate anion to form an ideal <i>C</i><sub>3</sub>-symmetric
sulfate complex that is stabilized by 12 hydrogen-bonding interactions.
The receptor and the encapsulated sulfate are located on the threefold
axis passing through the bridgehead nitrogen of <b>1</b> and
the sulfur atom of the anionic guest. The high-level density functional
theory calculations support the crystallographic results, demonstrating
that the <i>C</i><sub>3</sub>-symmetric conformation of
the sulfate complex is achieved due to the complementary NH···O
between the receptor and sulfate