Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A = O, S and X = Br, I)

  1. T. Zeng1,
  2. Z. Jamshidi2,
  3. H. Mori3,
  4. E. Miyoshi3,
  5. M. Klobukowski1,*

Article first published online: 23 APR 2007

DOI: 10.1002/jcc.20726

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 28, Issue 12, pages 2027–2033, September 2007

Additional Information

How to Cite

Zeng, T., Jamshidi, Z., Mori, H., Miyoshi, E. and Klobukowski, M. (2007), Electron affinities of heavier phosphoryl and thiophosphoryl halides APX3 (A = O, S and X = Br, I). J. Comput. Chem., 28: 2027–2033. doi: 10.1002/jcc.20726

Author Information

  1. 1

    Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2

  2. 2

    Chemistry Department, College of Science, Shiraz University, Iran

  3. 3

    Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan

*Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2

Publication History

  1. Issue published online: 22 JUN 2007
  2. Article first published online: 23 APR 2007
  3. Manuscript Accepted: 13 FEB 2007
  4. Manuscript Revised: 31 JAN 2007
  5. Manuscript Received: 14 NOV 2006

Funded by

  • Natural Sciences and Engineering Research Council (NSERC)
  • Alberta Ingenuity Fund

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Keywords:

  • (thio-) phosphoryl halide;
  • electron affinity;
  • model core potential

Abstract

We carried out computational studies of OPX3 and SPX3 (X = Br and I) molecules and their corresponding anions using density functional theory, Møller-Plesset, and CCSD(T) methods with newly developed model core potentials (MCP). Reliabilities of the MCP were demonstrated by comparing experimental and calculated results. We computed the geometric structure, electron affinities, and electrostatic moments using systematic sequences of the dzp-, tzp-, and qzp-quality basis sets. Both C3v and Cs symmetries were assumed to ascertain that minima on the potential energy surface were found. Infrared and Raman frequencies were calculated and compared with available experimental data. Natural population analyses were performed and used to determine distribution of the extra electron in anions. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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