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Related Concept Videos

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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The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
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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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Radical reactions can occur either intermolecularly or intramolecularly. In an intermolecular radical reaction, a nucleophilic radical adds to an electrophilic alkene or vice versa. In such reactions, the radical and generally the alkene, which is also called the radical trap, are two different molecules. Additionally, for such intermolecular reactions to occur, the radical trap must be active, present in an excess concentration, and the radical starting material must have a weak...
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Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry
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Intramolecular hydrogen bonding analysis.

Taylor Harville1, Mark S Gordon1

  • 1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA.

The Journal of Chemical Physics
|May 7, 2022
PubMed
Summary
This summary is machine-generated.

Quasi-atomic orbital (QUAO) analysis reveals intramolecular hydrogen bonding (IMHB) in salicylic acid and aspirin synthesis intermediates. It quantifies IMHB strength using kinetic bond orders and QUAO populations, identifying it as a four-electron, three-center bond.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • Intramolecular hydrogen bonding (IMHB) plays a crucial role in molecular structure and reactivity.
  • Understanding IMHB is essential for designing synthetic pathways, such as for aspirin.
  • Existing methods for analyzing IMHB can be subjective or indirect.

Purpose of the Study:

  • To apply quasi-atomic orbital (QUAO) bonding analysis to rigorously study IMHB.
  • To investigate IMHB in salicylic acid and a key aspirin synthesis intermediate.
  • To identify factors influencing IMHB strength and its impact on aromatic reactivity.

Main Methods:

  • Utilized quasi-atomic orbital (QUAO) bonding analysis.
  • Calculated kinetic bond orders, QUAO populations, and QUAO hybridizations.
  • Examined interatomic distances and oxygen hybridization within the IMHB system.

Main Results:

  • QUAO analysis provides an intrinsic, unbiased method for studying IMHB.
  • Identified key variables affecting IMHB strength, including interatomic distance and oxygen hybridization.
  • Characterized each intramolecular hydrogen bond as a four-electron, three-center bond.
  • Demonstrated how IMHB influences aromatic reactivity due to functional group effects.

Conclusions:

  • QUAO bonding analysis offers a robust approach to quantifying IMHB.
  • The study elucidates the electronic nature and contributing factors of IMHB.
  • Findings contribute to a deeper understanding of molecular interactions and reactivity in organic chemistry.