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Related Experiment Videos

Empty level structure in phenyl and benzyl isocyanates.

Alberto Modelli1, Derek Jones

  • 1Dipartimento di Chimica G. Ciamician, Università di Bologna, via Selmi 2, 40126 Bologna, Italy. alberto.modelli@unibo.it

The Journal of Physical Chemistry. A
|December 22, 2005
PubMed
Summary

Electron transmission spectroscopy (ETS) determined the anion states of phenyl and benzyl isocyanates. Scaled virtual orbital energies accurately predicted vertical attachment energies for pi*(ring) orbitals, but not pi*(CO) or pi*(NC) orbitals.

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Area of Science:

  • Quantum chemistry
  • Spectroscopy
  • Organic chemistry

Background:

  • Anion states of organic molecules are crucial for understanding their reactivity.
  • Phenyl and benzyl isocyanates are important functional groups in organic synthesis.
  • Experimental data on the anion states of these specific molecules are limited.

Purpose of the Study:

  • To experimentally determine the lowest-lying anion state energies of phenyl and benzyl isocyanates using electron transmission spectroscopy (ETS).
  • To computationally evaluate the localization properties of these anion states.
  • To compare experimental results with theoretical calculations, including scaled virtual orbital energies (VOEs).

Main Methods:

  • Gas-phase electron transmission spectroscopy (ETS) for experimental determination of anion state energies.

Related Experiment Videos

  • High-level computational methods (HF/6-31G, MP2/6-31G*, B3LYP/6-31G*) for theoretical evaluation.
  • Scaling of virtual orbital energies (VOEs) to predict vertical attachment energies (VAEs).

    • Main Results:

    • The lowest-lying anion state energies for phenyl and benzyl isocyanates were determined experimentally for the first time.
    • The lowest anion state of phenyl isocyanate has significant benzene ring character.
    • Scaled VOEs for pi*(ring) orbitals showed good agreement with experimental VAEs, while those for pi*(CO) and pi*(NC) orbitals did not.

    Conclusions:

    • ETS is a viable method for determining anion state energies in isocyanates.
    • Computational methods, particularly scaled VOEs, can accurately predict VAEs for certain orbital types (pi*(ring)).
    • Discrepancies in VAEs for pi*(CO) and pi*(NC) orbitals suggest limitations in current theoretical models for these specific electronic configurations.