Infrared Photodissociation Spectroscopic and Theoretical Study of the HC2nO+ (n=3-6) Cations |
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| Authors: | Wei Li Jia-ye Jin Hui Qu Guan-jun Wang Ming-fei Zhou |
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| Affiliation: | Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Collaborative Innovation Center of Chemistry for Energy Materials, Fudan University, Shanghai 200433, China |
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| Abstract: | The carbon chain cations, HC2nO+ (n=3-6) are produced via a pulsed laser vaporization supersonic expansion ion source in the gas phase. Their infrared spectra are measured via mass-selected infrared photodissociation spectroscopy of the CO “tagged” HC2nO·CO]+ cation complexes in 1600-3500 cm-1 frequency range. The geometric and electronic structures of the HC2nO·CO]+ complexes and the core HC2nO+ (n=3-6) cations are determined with the aid of density functional theory calculations. These HC2nO+(n=3-6) ions are identified to be linear carbon chain derivatives terminally capped by hydrogen and oxygen. The triplet ground states are 10-15 kcal/mol lower in energy than the singlet states, indicating cumulene-like carbon chain structures. |
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| Keywords: | Carbon chain cations Linear carbon chain derivatives Infrared spectroscopy Density functional theory Interstellar species |
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