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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

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Related Experiment Video

Updated: Jan 6, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Hydrogen-bonded frameworks for molecular structure determination.

Yuantao Li¹, Sishuang Tang¹, Anna Yusov¹

¹Department of Chemistry and Molecular Design Institute, New York University, 100 Washington Square East, Room 1001, New York, NY, 10003, USA.

Nature Communications

|October 4, 2019

Summary

This summary is machine-generated.

Researchers developed a new method for determining molecular structures using guanidinium organosulfonate frameworks. This approach overcomes limitations of single crystal X-ray diffraction by forming crystalline inclusion compounds for rapid, accurate structure determination and absolute configuration assignment.

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Area of Science:

Crystallography
Supramolecular Chemistry
Organic Chemistry

Background:

Single crystal X-ray diffraction is the gold standard for molecular structure determination.
A major limitation is the difficulty in obtaining suitable single crystals for analysis.

Purpose of the Study:

To present a novel method for molecular structure determination using crystalline inclusion compounds.
To overcome the limitations of traditional X-ray diffraction methods when single crystals are unavailable.

Main Methods:

Utilizing a versatile toolkit of guanidinium organosulfonate hydrogen-bonded host frameworks.
Forming crystalline inclusion compounds with target molecules via single-step crystallization.
Employing anomalous scattering from framework sulfur atoms for absolute configuration determination.

Main Results:

Achieved rapid, stoichiometric inclusion of diverse target molecules with full occupancy.
Obtained well-refined molecular structures, typically without disorder or solvent.
Enabled reliable assignment of absolute configuration for stereogenic centers.

Conclusions:

Guanidinium organosulfonate frameworks offer a powerful complementary approach to crystalline sponge methods for molecular structure determination.
This method facilitates accurate structural analysis and absolute configuration assignment for a wide range of molecules.
An expanding library of organosulfonates provides tailored frameworks for specific molecular targets.