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Laser-free Hydroxyl Radical Protein Footprinting to Perform Higher Order Structural Analysis of Proteins

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Hemibonding between hydroxyl radical and water.

Daniel M Chipman¹

¹Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556-5674, USA. chipman.1@nd.edu

The Journal of Physical Chemistry. A

|January 29, 2011

Summary

The hydroxyl radical (OH) absorption peak in water arises from hemibonding interactions. Computational studies reveal hemibonding significantly alters electronic states and enhances charge-transfer transitions.

Area of Science:

Physical Chemistry
Computational Chemistry
Spectroscopy

Background:

The hydroxyl radical (OH) is crucial in atmospheric and aqueous chemistry.
Ultraviolet absorption spectroscopy is a key method for detecting OH radicals.
The precise nature of OH radical interactions with water molecules influences its spectral properties.

Purpose of the Study:

To computationally characterize the hemibonding interaction between OH radical and water (H2O).
To determine the geometrical factors influencing hemibonding significance.
To elucidate the impact of hemibonding on electronic states and UV absorption.

Main Methods:

*Ab initio* electronic structure calculations.
Analysis of potential energy surfaces for OH-H2O complexes.

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Calculation of electronic state energies and oscillator strengths.

Main Results:

Hemibonding leads to an enlarged energy separation between the two lowest electronic states of the OH-H2O system.
The hemibonded state retains significant attractive interaction energy.
Hemibonding causes a substantial decrease in the energy and a large increase in the oscillator strength of the charge-transfer transition.

Conclusions:

Hemibonding is a significant interaction in the OH-H2O system, distinct from stable hydrogen bonding.
The geometrical region for significant hemibonding includes moderate O-O azimuthal angles and wide ranges of O-O distances and OH tilt angles.
Hemibonding strongly influences the characteristic charge-transfer-from-solvent transition, enhancing its intensity, particularly at short O-O distances.