KCS Publications

HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 9
BKCSDE 31(9)
September 20, 2010

Title	Dissociation of the Phenylarsane Molecular Ion: A Theoretical Study
Author	Sun Young Kim, Joong Chul Choe*
Keywords	Potential energy surface, G3 calculation, RRKM calculation, Kinetics, Reaction pathway
Abstract	The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of H? were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of H₂ was more favored than the loss of H?, but the H? loss competed with the H₂ loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an α-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of H? and the losses of As? and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of [M-H]⁺ and [M-H2]^+? were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.
Page	2588 - 2592
Full Text	PDF / Supporting Information

How to access to the WOL for The Bulletin of the Korean Chemical Society ?

The Bulletin of the Korean Chemical Society will be co-published with Wiley-VCH from 2015 towards. The online version of the Journal will thus be available on Wiley Online Library, Wiley(-VCH)'s global online platform.

KCS members can get a free online access to the Bulletin of the Korean Chemical Society in WOL.

Free Access to WOL