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¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

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This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.
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Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
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The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
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Updated: Jan 18, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Extra electron in (H2O)24- cluster isomers: a theoretical study.

Arshad Khan1

  • 1Chemistry Department, The Pennsylvania State University, DuBois, Pennsylvania 15801, USA. kub@psu.edu

The Journal of Chemical Physics
|July 21, 2004
PubMed
Summary

Researchers studied water clusters using advanced computational methods. They identified a dominant isomer of (H2O)24- that matches experimental data, with specific water molecules holding the charge.

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Chemical Physics

Background:

  • Water clusters are fundamental to understanding water's properties.
  • Investigating the structure and stability of anionic water clusters is crucial.
  • The tetrakaidecahedral structure of (H2O)24- presents unique isomeric possibilities.

Purpose of the Study:

  • To computationally investigate the isomers of the tetrakaidecahedral (H2O)24- cluster.
  • To determine the most stable isomer and its electronic properties.
  • To compare theoretical findings with experimental data for validation.

Main Methods:

  • Density functional theory (DFT) calculations using the B3LYP functional.
  • Employing the 6-311++G** basis set for accurate electronic structure.

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  • Analysis of stabilization energies and vertical electron detachment energies (VDE).

    • Main Results:

    • Three distinct isomers of (H2O)24- were identified and analyzed.
    • Isomer 1 exhibited a VDE of 1.353 eV, closely matching the experimental value of 1.31 eV.
    • In the dominant isomer, four water molecules accommodate the excess charge, with specific structural features influencing O-H bond frequencies.

    Conclusions:

    • The computational study successfully identified and characterized isomers of the (H2O)24- cluster.
    • Isomer 1 is proposed as the dominant species observed in experiments due to excellent agreement in VDE.
    • The charge distribution and structural characteristics of the dominant isomer provide insights into anionic water cluster behavior.