Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 9, Pages 1599-1604Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00519
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Funding
- National Science Foundation (NSF) [MRI-ID 1126380]
- Department of Energy (DOE)/Basic Energy Sciences (BES) [DE FG02-04ER15593]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15593] Funding Source: U.S. Department of Energy (DOE)
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A new chirped-pulse/uniform flow (CPUF) spectrometer has been developed and used to determine product branching in a multichannel reaction. With this technique, bimolecular reactions can be initiated in a cold, thermalized, high-density molecular flow and a broadband microwave spectrum acquired for all products with rotational transitions within a chosen frequency window. In this work, the CN + CH3CCH reaction was found to yield HCN via a direct H-abstraction reaction, whereas indirect addition/elimination pathways to HCCCN, CH3CCCN, and CH2CCHCN were also probed. From these observations, quantitative branching ratios were established for all products as 12(5)%, 66(4)%, 22(6)%, and 0(8)% into HCN, HCCCN, CH3CCCN, and CH2CCHCN, respectively. The values are consistent with statistical calculations based on new ab initio results at the CBS-QB3 level of theory. This work is a demonstration of CPUF as a powerful technique for quantitatively determining the branching into polyatomic products from a bimolecular reaction.
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