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, (B H N H ) Cr(CO) . The results of our calculation show that the B N ring atom of benzine favour a nonplanar ring unlike the arene complex (η -C H ) Cr(CO) and (η - C Me )Cr (CO ). 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 Å and a Cr - B distance of 2.30Å. 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.

Department(s)

Chemistry and Biochemistry

Document Type

Article

Publication Date

12-1-2000

Journal Title

Journal of Chemical Society of Pakistan

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