(emsl2566)Ionization Energy Calculations of Deoxyribonucleotides
EMSL Project ID
2566
Abstract
Gas-phase electron binding energies for 2'-deoxyribonucleoties have been measured using photodetachment photoelectron spectroscopy and electrospray ionization. Ion mobility experiments indicate only one conformation is present. Molecular mechanics calculations have been used to identify low energy conformations for these structures. We propose to use these starting structures for DFT calculations using B3LYP and a TZVP basis set augmented with a set of diffuse functions to first optimize the structures and then calculate the vertical electron detachment energy (VDE) and the adiabatic electron detachment energy (ADE) for the five anions: dAMP-, dCMP-, dGMP-, dTMP- and dUMP-. The NWChem software will be used together with Ecce
Project Details
Project type
Capability Research
Start Date
2002-07-19
End Date
2002-12-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
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