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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 11
BKCSDE 33(11)
November 20, 2012 

Photodissocaition Dynamics of Propiolic Acid at 212 nm: The OH Production Channel
Myeong Suk Shin, Ji Hye Lee, Hyonseok Hwang, Chan Ho Kwon, Hong Lae Kim*
Photodissociation, Propiolic acid, OH, LIF, PES
Photodissociation dynamics of propiolic acid (HC≡C-COOH) at 212 nm in the gas phase was investigated by measuring rotationally resolved laser-induced fluorescence spectra of OH (2Π) radicals exclusively produced in the ground electronic state. From the spectra, internal energies of OH and total translational energy of products were determined. The electronic transition at 212 nm responsible for OH dissociation was assigned as the πC≡C → π*C=O transition by time-dependent density functional theory calculations. Potential energy surfaces of both the ground and electronically excited states were obtained employing quantum chemical calculations. It was suggested that the dissociation of OH from propiolic acid excited at 212 nm should take place along the S1/T1 potential energy surfaces after internal conversion and/or intersystem crossing from the initially populated S2 state based upon the potential energy calculations and model calculations for energy partitioning of the available energy among products.
3618 - 3624
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