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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

9.0K
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...
9.0K
Structures of Carboxylic Acid Derivatives01:28

Structures of Carboxylic Acid Derivatives

2.8K
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.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.8K
Acid Strength and Molecular Structure03:05

Acid Strength and Molecular Structure

31.1K
Binary Acids and Bases
In the absence of any leveling effect, the acid strength of binary compounds of hydrogen with nonmetals (A) increases as the H-A bond strength decreases down a group in the periodic table. For group 17, the order of increasing acidity is HF < HCl < HBr < HI. Likewise, for group 16, the order of increasing acid strength is H2O < H2S < H2Se < H2Te. Across a row in the periodic table, the acid strength of binary hydrogen compounds increases with...
31.1K
Intermolecular Forces03:13

Intermolecular Forces

59.0K
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...
59.0K
Basicity of Aliphatic Amines01:21

Basicity of Aliphatic Amines

6.1K
Amines can behave as Brønsted–Lowry bases by accepting a proton from the acid to form corresponding conjugate acids. Due to a lone pair of nonbonding electrons, aliphatic amines can also act as Lewis bases by forming a covalent bond with an electrophile.
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates...
6.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.8K
sp3d and sp3d 2 Hybridization
32.8K

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Related Experiment Video

Updated: Aug 20, 2025

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

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

Published on: February 15, 2016

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The hydrogen bond continuum in solid isonicotinic acid.

Jan Blahut1, Jakub Radek Štoček2, Michal Šála1

  • 1Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, 160 00 Prague 6, Czech Republic.

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|November 21, 2022
PubMed
Summary
This summary is machine-generated.

Accurate characterization of intermolecular hydrogen bonds in pharmaceutical solids is essential. Combining solid-state NMR experiments with path-integral molecular dynamics simulations provides a powerful method for understanding these crucial interactions.

Keywords:
DFT calculationsHydrogen bondingIsotope labelingNuclear quantum effectsSolid-state NMR spectroscopy

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Area of Science:

  • Solid-state chemistry
  • Materials science
  • Pharmaceutical sciences

Background:

  • Intermolecular hydrogen bonds are critical in multicomponent pharmaceutical solids like salts and cocrystals.
  • Solid isonicotinic acid serves as a model compound for studying these interactions.
  • Experimental solid-state Nuclear Magnetic Resonance (NMR) shows temperature and deuterium-isotope effects on hydrogen bonds.

Purpose of the Study:

  • To develop and validate a method for accurately characterizing intermolecular hydrogen bonds in pharmaceutical solids.
  • To investigate the temperature dependence and deuterium-isotope effects on hydrogen bonds using experimental and computational approaches.
  • To establish a combined NMR and computational strategy for detailed analysis of hydrogen bonding.

Main Methods:

  • Experimental solid-state Nuclear Magnetic Resonance (NMR) spectroscopy.
  • Periodic Density Functional Theory (DFT) path-integral molecular dynamics (PIMD) simulations.
  • Analysis of chemical shift changes and hydrogen atom positional dynamics.

Main Results:

  • Solid-state NMR revealed significant temperature dependence and deuterium-isotope effects on chemical shifts.
  • These NMR changes correlate with alterations in the average hydrogen atom position.
  • Path-integral molecular dynamics simulations using a hybrid DFT functional accurately reproduced experimental NMR data.
  • The small unit cell size of isonicotinic acid enabled computationally intensive simulations.

Conclusions:

  • A combination of experimental NMR and advanced PIMD simulations accurately characterizes intermolecular hydrogen bonds.
  • This integrated approach provides a robust method for understanding hydrogen bonding in pharmaceutical solids.
  • The findings are crucial for the rational design and development of multicomponent pharmaceutical materials.