Probing multiple core-hole interactions in the nitrogen K-edge of DNA base pairs by multidimensional attosecond X-ray spectroscopy. A simulation study

Daniel M Healion; Igor V Schweigert; Shaul Mukamel

doi:10.1021/jp803824a

Probing multiple core-hole interactions in the nitrogen K-edge of DNA base pairs by multidimensional attosecond X-ray spectroscopy. A simulation study

J Phys Chem A. 2008 Nov 13;112(45):11449-61. doi: 10.1021/jp803824a. Epub 2008 Oct 18.

Authors

Daniel M Healion¹, Igor V Schweigert, Shaul Mukamel

Affiliation

¹ Department of Chemistry, University of California Irvine, 456 Rowland Hall, Irvine, California 92697, USA.

PMID: 18928268
DOI: 10.1021/jp803824a

Abstract

Two-dimensional X-ray correlation spectroscopy (2DXCS) signals of the isolated DNA bases and Watson-Crick base pairs which contain multiple absorbing nitrogen atoms are calculated. Core-hole excited states are calculated using density functional theory with the B3LYP functional and 6-311G** basis set. Sum over states calculations of the signals reveal changes in cross-peak intensities between hydrogen-bonded and stacked base pairs. Nucleobase analogues are proposed for investigating base-stacking and hydrogen-bonding interactions.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Algorithms
Base Pairing
Computer Simulation
Crystallography, X-Ray
DNA / chemistry*
Molecular Structure
Nitrogen / chemistry*

Substances

DNA
Nitrogen