標題: Infrared absorption of gaseous c-ClCOOH and t-ClCOOH recorded with a step-scan Fourier-transform spectrometer
作者: Chu, Li-Kang
Lee, Yuan-Pern
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
關鍵字: density functional theory;Fourier transform spectra;infrared spectra;molecular configurations;organic compounds;rotational states;vibrational states
公開日期: 7-五月-2009
摘要: Two conformers of ClCOOH were produced upon irradiation at 355 nm of a gaseous flowing mixture of Cl(2), HCOOH, and N(2). A step-scan Fourier-transform infrared spectrometer coupled with a multipass absorption cell was utilized to monitor the transient spectra of ClCOOH. Absorption bands with origins at 1808.0 and 1328.5 cm(-1) are attributed to the C=O stretching and COH bending modes of t-ClCOOH, respectively; those at 1883.0 and 1284.9 cm(-1) are assigned as the C=O stretching and COH bending modes of c-ClCOOH, respectively. These observed vibrational wavenumbers agree with corresponding values for t-ClCOOH and c-ClCOOH predicted with B3LYP/aug-cc-pVTZ density-functional theory and the observed rotational contours agree satisfactorily with simulated bands based on predicted rotational parameters. The observed relative intensities indicate that t-ClCOOH is more stable than c-ClCOOH by similar to 3 kJ mol(-1). A simple kinetic model is employed to account for the production and decay of ClCOOH.
URI: http://dx.doi.org/10.1063/1.3122722
http://hdl.handle.net/11536/7240
ISSN: 0021-9606
DOI: 10.1063/1.3122722
期刊: JOURNAL OF CHEMICAL PHYSICS
Volume: 130
Issue: 17
結束頁: 
顯示於類別:期刊論文


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  1. 000266263100013.pdf