A semi-empirical molecular. orbital calculation at the PMJ level has been done on the borazine chromium carbonyl complex, (B3H3N3H) Cr{CO)3. The results of our calculation show that the B3N) ring atoms of borazine favour a nonplanar ring unlike the arene complex (h6-C6H6) Cr(CO)3 and (h6- C6Me6)Cr (CO3). The Cr atom is pseudo octahedral having the six coordinate positions occupied by three-CO groups and three - N atoms with the CO group located trans to the nitrogen atoms. The puckered borazine ring gave a Cr-N distance of 2.l4 A and a Cr - B distance of 2.30A Other data including the B-N distance, formal charge on B and N and the barrier to rotation will be presented and compared with experimental data taken on the hexaethylborazine chromium tricarbonyl complex.
JAMES F O BREINS ,DANIEL T HAWORTH ,
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