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Hydrogen Bonds01:04

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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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Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
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Intermolecular Forces03:13

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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sp3d and sp3d 2 Hybridization
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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Water exists in any one of the three classical states: solid (ice), liquid (water), and gas (steam or water vapor). The state of water depends on i) the intermolecular forces that draw molecules together and ii) the kinetic energy that leads to movements that pull them apart.
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Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State.

Ettore Bartalucci1,2, Alexander A Malär3, Anne Mehnert4

  • 1Max-Planck-Institute for Chemical Energy Conversion, Stiftstr. 34-36, 45470, Mülheim an der Ruhr, Germany.

Angewandte Chemie (International Ed. in English)
|January 11, 2023
PubMed
Summary
This summary is machine-generated.

Detecting single water molecules in solids is hard. Proton-detected solid-state Nuclear Magnetic Resonance (NMR) can now identify water molecules and weak interactions in chemical entities and biomacromolecules.

Keywords:
CalixareneDFTHydrogen-π InteractionLanthanideSolid-State NMR

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Area of Science:

  • Solid-state chemistry
  • Biomacromolecular analysis
  • Advanced spectroscopy

Background:

  • Detecting and characterizing trapped water molecules in solid materials, including biomacromolecules, presents significant challenges.
  • Understanding water's role in molecular recognition is crucial for chemistry and biology.

Purpose of the Study:

  • To develop and demonstrate a method for detecting single water molecules within solid chemical entities.
  • To investigate the non-covalent interactions binding water molecules in complex structures.
  • To establish proton-detected solid-state NMR as a key technique for probing weak interactions.

Main Methods:

  • Proton-detected solid-state Nuclear Magnetic Resonance (NMR) experiments.
  • High magnetic field strengths (28.2 T) and magic-angle spinning (100 kHz).
  • Quantum-chemical calculations, including Density Functional Theory (DFT).

Main Results:

  • Successfully detected a single water molecule within a calix[4]arene cavity of a lanthanide complex.
  • Observed water proton resonances near 0 ppm, confirmed by DFT calculations.
  • DFT calculations revealed the sensitivity of proton chemical shifts to hydrogen-π interactions.

Conclusions:

  • Proton-detected solid-state NMR is effective for detecting single water molecules in solid-state systems.
  • The technique can probe weak non-covalent interactions, such as hydrogen-π interactions.
  • This method is becoming essential for studying molecular recognition in chemistry and biology.