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Polyprotic Acids03:38

Polyprotic Acids

30.0K
Acids are classified by the number of protons per molecule that they can give up in a reaction. Acids such as HCl, HNO3, and HCN that contain one ionizable hydrogen atom in each molecule are called monoprotic acids. Their reactions with water are:
30.0K
Carbocations02:10

Carbocations

12.1K
Carbocations are one of the reaction intermediates formed during several nucleophilic substitutions or elimination reactions. A carbocation is an electron-deficient species with the central carbon atom having six electrons and three bonded atoms. The central carbon in a carbocation is sp2 hybridized with trigonal planar geometry. It has an empty p orbital perpendicular to the plane of the structure that can accept electrons. Thus, carbocations act as strong electrophiles and may react with any...
12.1K
Titration of a Polyprotic Acid02:08

Titration of a Polyprotic Acid

98.2K
A polyprotic acid contains more than one ionizable hydrogen and undergoes a stepwise ionization process.  If the acid dissociation constants of the ionizable protons differ sufficiently from each other, then the titration curve for such polyprotic acid generates a distinct equivalence point for each of its ionizable hydrogens. Therefore, titration of a diprotic acid results in the formation of two equivalence points, whereas the titration of a triprotic acid results in the formation of three...
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Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

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This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.3K
Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

Lewis Structures of Molecular Compounds and Polyatomic Ions

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To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

65.5K
Dipole Moment of a Molecule
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Updated: Oct 21, 2025

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
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Isolating Free Carbenes, their Mixed Dimers and Organic Radicals

Published on: April 19, 2019

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Ionization potentials for the H2CO trimer.

Gabriel L C de Souza1, Kirk A Peterson2

  • 1Departamento de Química, Universidade Federal de Mato Grosso, Cuiabá, Mato Grosso 78060-900, Brazil.

The Journal of Chemical Physics
|September 2, 2021
PubMed
Summary
This summary is machine-generated.

This study computationally determined ionization potentials (IPs) for the formaldehyde trimer ((H2CO)3). Results show IPs decrease with increasing molecular size, with trimer IPs being the lowest.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular physics

Background:

  • Formaldehyde (H2CO) is a fundamental molecule with significant chemical relevance.
  • Understanding the electronic properties of formaldehyde clusters is crucial for various chemical processes.
  • Ionization potentials (IPs) provide key insights into molecular electronic structure and stability.

Purpose of the Study:

  • To computationally determine the lowest-lying vertical ionization potentials (IPs) of the formaldehyde trimer ((H2CO)3).
  • To establish accurate theoretical values for (H2CO)3 IPs to guide future experimental and computational research.
  • To investigate the influence of molecular conformation on the ionization potentials of the formaldehyde trimer.

Main Methods:

  • Utilized the equation-of-motion ionization potential coupled-cluster with single and double excitations (EOM-IP-CCSD) method.
  • Employed correlation consistent basis sets (aug-cc-pVnZ and aug-cc-pCVnZ, n=D, T) extrapolated to the complete basis set (CBS) limit.
  • Applied the Feller-Peterson-Dixon (FPD) composite approach, considering core electron correlation effects and eight distinct (H2CO)3 conformations.

Main Results:

  • Calculated twelve lowest-lying vertical IPs for the formaldehyde trimer.
  • Observed a systematic decrease in IPs with increasing molecular size: IP(monomer) > IP(dimer) > IP(trimer).
  • Found that the specific conformation of the trimer had a minor impact on the calculated ionization potentials.

Conclusions:

  • Provided the first accurate computational ionization potential data for the formaldehyde trimer.
  • The results suggest that electronic properties like IPs are sensitive to the degree of molecular aggregation.
  • The study encourages further experimental (e.g., photoionization) and theoretical investigations of formaldehyde clusters.