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Hydrogen Bonds01:04

Hydrogen Bonds

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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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Structures of Carboxylic Acid Derivatives01:28

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Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
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IR Spectrum Peak Broadening: Hydrogen Bonding01:23

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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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Dipole Moment of a Molecule
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Conformations of Cyclohexane02:11

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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Hydrogen Bonding in Amorphous Indomethacin.

C J Benmore1,2, J L Yarger2, S K Davidowski2

  • 1X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA.

Pharmaceutics
|August 29, 2024
PubMed
Summary

Amorphous Indomethacin exhibits diverse molecular structures and hydrogen bonding patterns, differing significantly from its crystalline forms. These findings, revealed by Empirical Potential Structure Refinement (EPSR), explain variations in amorphous drug structures and bioavailability.

Keywords:
Monte Carlo simulationX-ray diffractionamorphousindomethacinpair distribution function

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Area of Science:

  • Solid-state chemistry
  • Materials science
  • Pharmaceutical sciences

Background:

  • Amorphous Indomethacin offers improved bioavailability compared to crystalline forms.
  • Amorphous solid forms can exhibit significant structural heterogeneity.
  • Understanding amorphous structure is key to optimizing drug delivery.

Purpose of the Study:

  • To elucidate the molecular structure of amorphous Indomethacin using advanced modeling techniques.
  • To correlate structural findings with experimental data, including X-ray diffraction and NMR.
  • To investigate the nature and extent of hydrogen bonding in amorphous Indomethacin.

Main Methods:

  • Empirical Potential Structure Refinement (EPSR) to generate molecular models.
  • Analysis of high-energy X-ray diffraction (HE-XRD) patterns.
  • 1H and 2H Nuclear Magnetic Resonance (NMR) spectroscopy for hydrogen bond dynamics.

Main Results:

  • EPSR models accurately represent amorphous Indomethacin structures consistent with HE-XRD data.
  • Predominantly single hydrogen bonds between neighboring molecules, unlike crystalline dimers.
  • Significant variation in hydrogen bonding and chain structures across different amorphous samples.
  • Carboxylic acid and amide groups are primary sites for hydrogen bonding; dipole-dipole interactions also observed.

Conclusions:

  • Amorphous Indomethacin displays a wide range of structures driven by varied hydrogen bonding.
  • Observed structural diversity explains differences between amorphous forms and contrasts with crystalline states.
  • Findings provide molecular-level insights into amorphous drug behavior and bioavailability.