Current time in Korea 03:56 Oct 24 (Tue) Year 2017 KCS KCS Publications
KCS Publications
My Journal Log In Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 2
BKCSDE 23(2)
February 20, 2002 

 
Title
Geometries and Relative Stabilities of AlN Four-Membered-Ring Compound Isomers: Ab initio Study
Author
Sung Soo Park, Kee Hag Lee, Youngsun Suh, Changhoon Lee, Hans P. Luthi
Keywords
AlN four-membered-ring, Ab initio calculation, Organometallic precursor.
Abstract
Using ab initio method, we have studied the structural stabilities, the electronic structures and properties between the two isomers with C2h and C symmetry of AlN four-membered-ring single precursors [Me2AlNHR]2 (R = Me, iPr, and tBu). 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 C2h and C 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.
Page
241 - 244
Full Text
PDF