Molecular orbital study of fluoroaryl-substituted aminoalane dimers : Geometry and energetics

Department of Chemistry, Sri Venkateswara College (University of Delhi), Dhaula kuan, New Delhi-110 021, India E-mail : hctwave@yahoo.co.in Daulat Ram College (University of Delhi), Maurice Nagar, Delhi-110 007, India Manuscript received 1 July 2005, revised 14 September 2005, accepted 26 October 2005 A large number of aluminium-nitrogen compounds obtained from the reactions of organoaluminium complexes with amines continually proved to be of great importance in material science, as precursors, for the deposition of thin films of aluminium nitride. In the present work, quantum chemical studies using semi-empirical Parametric Method 3 (PM3) at the level of unrestricted Hartree-Fock (UHF) framewOI'k on six dimeric aminoalanes of the formula : [Me2Al-μ-N(H)ArF]2 (ArF = 4-C6H4F (1), 2-C6H4F (2), 3,5-C6H3F2 (3), 2,3,4,5-C6HF4 (4), 2,3,5,6-C6HF4 (5) and C6F5 (6) have been carried out. Their geometrical parameters have been compared with the available X-ray data. Our calculated values are in good agreement with the experimental values. Further, the ·energetic parameters have also been calculated