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Structures of Carboxylic Acid Derivatives

Structures of Carboxylic Acid Derivatives

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...

Conformations of Cyclohexane

Conformations of Cyclohexane

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.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...

Molecular Structure and Acidity

Molecular Structure and Acidity

An acid can be deprotonated to form a conjugate base or an anion. If the produced anion is more stable, then the acid is stronger. On the contrary, if the anion is unstable, then the acid is weaker. Hence, to determine the acidity of the compound, the stability of its conjugate base is studied using various factors.
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...

Hydrogen Bonds

Hydrogen Bonds

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...

Hydrogen Bonds

Hydrogen Bonds

Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....

Acid Strength and Molecular Structure

Acid Strength and Molecular Structure

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...

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Updated: Apr 21, 2026

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

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Published on: February 15, 2016

Hydrogen-bond structure and anharmonicity in croconic acid.

Sanghamitra Mukhopadhyay¹, Matthias Gutmann, Felix Fernandez-Alonso

¹ISIS Facility, STFC Rutherford Appleton Laboratory, Didcot, Oxfordshire, OX11 0QX, UK. sanghamitra.mukhopadhyay@stfc.ac.uk.

Physical Chemistry Chemical Physics : PCCP

|November 4, 2014

Summary

First-principles molecular dynamics and neutron-scattering reveal croconic acid

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

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Area of Science:

Solid-state chemistry
Materials science
Computational physics

Background:

Croconic acid exhibits a layered structure stabilized by hydrogen bonds.
Understanding temperature-dependent structural and vibrational properties is crucial for its applications.

Purpose of the Study:

To investigate the temperature-dependent structure and vibrational dynamics of croconic acid.
To elucidate the role of hydrogen-bond anharmonicity in its properties.

Main Methods:

First-principles molecular dynamics (MD) simulations.
Neutron-scattering experiments.
Analysis of radial distribution functions and vibrational frequencies.

Main Results:

MD simulations accurately reproduced experimental hydroxyl-bond lengths.
Medium-range order is sensitive to temperature, while the long-range layered structure remains intact.
Hydrogen-bond anharmonicity causes a significant red shift in O-H stretch frequencies.

Conclusions:

The layered structure of croconic acid is robust against temperature variations.
Anharmonic effects are essential for accurately describing hydrogen bonding and vibrational properties in solid croconic acid.