A Semi-Empirical Study of (B3H3N3H3)Cr(CO)3

Abstract

A semi-empirical molecular orbital calculation at the PM3 level has been done on the berazine chromium carbonyl complex, (B3H3N3H3) Cr(CO)3. The results of our calculation show that the B3N3 ring atom of benzine favour a nonplanar ring unlike the arene complex (N6-C6H6) Cr(CO)3 and (N6 - C6Me6)Cr (CO3). The Cr atom is pseudo octahedral having the six coordinate positions occupied by thee-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 2.14 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.