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Are there pi* shape resonances in electron scattering from phosphate groups?

Paul D Burrow¹, Gordon A Gallup, Alberto Modelli

¹Department of Physics and Astronomy, University of Nebraska-Lincoln, Lincoln, Nebraska 68588-0111, USA. pburrow1@unl.edu

The Journal of Physical Chemistry. A

|March 28, 2008

Summary

Researchers investigated temporary anion states in phosphate compounds. They found no evidence of pi* resonances in trimethyl phosphate, suggesting they are absent in DNA phosphates, but observed them in Cl3PO due to sigma* orbitals.

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Area of Science:

Physical Chemistry
Computational Chemistry
Quantum Chemistry

Background:

Temporary anion states are crucial for understanding electron interactions with molecules.
The P=O bond is common in biological molecules, including DNA.
Pi* resonances are typically associated with multiple bonds and influence molecular reactivity.

Purpose of the Study:

To investigate the nature of temporary anion states in trimethyl phosphate and related P=O compounds.
To determine if these states exhibit pi* resonance characteristics.
To assess the implications for the phosphate group in DNA.

Main Methods:

Electron transmission spectroscopy (ETS) was employed to probe molecular energy levels.
Ab initio calculations were performed to model electronic structures and interactions.
A novel computational method was developed to analyze molecular orbital properties.

Main Results:

No evidence of pi* resonances was found in trimethyl phosphate ((CH3O)3PO).
Chlorophosphoryl dichloride (Cl3PO) showed characteristics attributed to sigma* orbitals, not P=O multiple bonding.
The study presents a new computational approach for analyzing electron confinement.

Conclusions:

Temporary anion states in trimethyl phosphate do not appear to involve pi* resonances.
The phosphate group in DNA is unlikely to exhibit such resonances.
The observed characteristics in Cl3PO originate from sigma* orbitals, highlighting the importance of orbital spatial properties.