On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X2A1) with phenylacetylene (C6H5C2H; X1A1) under single collision conditions

Parker, Dorian S. N.; Yang, Tao; Kaiser, Ralf I.; Landera, Alexander; Mebel, Alexander M.

doi:10.1016/j.cplett.2014.02.013

On the formation of ethynylbiphenyl (C₁₄D₅H₅; C₆D₅C₆H₄CCH) isomers in the reaction of D5-phenyl radicals (C₆D₅; X²A₁) with phenylacetylene (C₆H₅C₂H; X¹A₁) under single collision conditions

Journal Article · Fri Feb 14 00:00:00 EST 2014 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2014.02.013· OSTI ID:1602777

Parker, Dorian S. N. ^[1]; Yang, Tao ^[2]; Kaiser, Ralf I. ^[2]; Landera, Alexander ^[3]; Mebel, Alexander M. ^[3]

Univ. of Hawaii at Manoa, Honolulu, HI (United States); University of Hawaii at Manoa
Univ. of Hawaii at Manoa, Honolulu, HI (United States)
Florida International Univ., Miami, FL (United States)

Reaction dynamics of the D5-phenyl radical with phenylacetylene were explored in crossed molecular beams at a collision energy of 120.7 kJ mol^-1 supported by ab initio calculations. The reaction displays indirect, complex forming scattering dynamics, and adduct formation, with D5-phenyl attacking the phenyl ring of phenylacetylene at the ortho, meta and para positions over small entrance barriers. The adduct (C₆D₅C₈H₆) undergoes hydrogen emission through tight exit transition states of 34–47 kJ mol^-1 above the separated products. The phenyl addition–hydrogen elimination mechanism produces various ethynylbiphenyls exoergically by 25–38 kJ mol^-1. No phenanthrene was formed under these experimental conditions.

View Accepted Manuscript (DOE)

Research Organization:: Florida International Univ., Miami, FL (United States); Univ. of Hawaii, Honolulu, HI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-03ER15411; FG02-04ER15570

OSTI ID:: 1602777

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 595-596; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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