Bulletin of the Korean Chemical Society

  • 제23권2호
  • /
  • Pages.241-244
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  • 2002
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Geometries and Relative Stabilities of AlN Four-Membered-Ring Compound Isomers: Ab initio Study

  • Park, Sung-Soo (CAMD Research Center, Soong Sil Univ.) ;
  • Lee, Kee-Hag (Department of Chemistry, Wonkwang University) ;
  • Suh, Young-Sun (Department of Chemistry, Wonkwang University) ;
  • Lee, Chang-Hoon (Department of Chemistry, Wonkwang University) ;
  • Luthi, Hans P. (Laboratory of Physical Chemistry)
  • 발행 : 2002.02.20
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초록

Using ab initio method, we have studied the structural stabilities, the electronic structures and properties between the two isomers with $C_{2h}$ and $C_{2v}$ symmetry of AlN four-membered-ring single precursors $[Me_2AlNHR]_2$ (R = Me, $^iPr$, and $^iBu$). In the viewpoint of bond lengths in optimized structures, the N-C bonds are considerably affected by the change of the R groups bonded to nitrogen, but the bonding characters of the Al-N and Al-C bonds are little affected. Also the structural stabilities between the two isomers with $C_{2h}$ and $C_{2v}$ symmetry by using Hartree-Fock (HF) and the second order Moeller-Pleset (MP2) calculations agree well with the experimental results for the relative stability of bis(dimethyl- m-isopropylamido-aluminum) (BDPA) and bis(dimethyl- m-t-butylamido-aluminum) (BDBA), while the semiempirical AM1 and PM3 calculations for BDPA were reverse. Thus, our results may aid in designing an optimum precursor for a given process by explaining the experimental results through the elimination of the R groups bonded to nitrogen.

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