01658nas a2200181   4500008004100000245011100041210006900152260000800221300001200229490000600241520099300247100002101240700001601261700002701277700002101304700001901325856013201344       2012                        eng d00aVUV Photoionization and Ab initio determination of the ionization energy of a gas-phasesugar (deoxyribose)0 aVUV Photoionization and Ab initio determination of the ionizatio  cJAN  a 97-1010 v33 aThe ionization energy of gas-phase deoxyribose was determined using tunable vacuum ultraviolet synchrotron radiation coupled to an effusive thermal source. Adiabatic and vertical ionization energies of the ground and first four excited states of alpha-pyranose, the structure that dominates in the gas phase, were calculated using high-level electronic structure methods. An appearance energy of 9.1(+/- 0.05) eV was recorded, which agrees reasonably well with a theoretical value of 8.8 eV for the adiabatic ionization energy. A clear picture of the dissociative photoionization dynamics of deoxyribose emerges from the fragmentation pattern recorded using mass spectrometry and from ab initio molecular dynamics calculations. The experimental threshold 9.4 (+/- 0.05) eV for neutral water elimination upon ionization is captured well in the calculations, and qualitative insights are provided by molecular orbital analysis and molecular dynamics snapshots along the reaction coordinate.1 aGhosh, Debashree1 aGolan, Amir1 aTakahashi, Lynelle, K.1 aKrylov, Anna, I.1 aAhmed, Musahid  uhttps://library.ncl.res.in/content/vuv-photoionization-and-ab-initio-determination-ionization-energy-gas-phasesugar-deoxyribose