2011
DOI: 10.1007/s00894-011-1160-y
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UV-spectroscopy, electronic structure and ozonolytic reactivity of sesquiterpenes: a theoretical study

Abstract: Sesquiterpenes, one of the most important classes of biogenic volatile organic compounds, are potentially significant precursors to secondary organic aerosols (SOAs) in nature. The electronic structure of sesquiterpenes and their reactivity in the ozonolysis reaction were investigated by density functional theory. Results from the CIS calculations combined with an analysis of transition intensities show that the first peaks in the ultraviolet (UV) spectra for saturated and unsaturated isomers are σ-σ* and π-π*… Show more

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