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

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dc.contributor.author F.O'BRIEN, JAMES
dc.contributor.author HAWORTH, DANIEL T.
dc.date.accessioned 2023-08-17T07:16:34Z
dc.date.available 2023-08-17T07:16:34Z
dc.date.issued 2000-09-03
dc.identifier.citation O'Brien, J. F., & Haworth, D. T. (2000). A Semi-Empirical Study of (B 3 H 3 N 3 H 3) Cr (CO) 3. Journal of Chemical Society of Pakistan. en_US
dc.identifier.issn 0253-5106
dc.identifier.uri http://142.54.178.187:9060/xmlui/handle/123456789/19538
dc.description.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. en_US
dc.description.sponsorship The chemical society of Pakistan is an approved society from the PSF en_US
dc.language.iso en en_US
dc.publisher Karachi: International Centre for Chemical and Biological Sciences, H.E.J. Research Institute of Chemistry, University of Karachi en_US
dc.title A Semi-Empirical Study of (B3H3N3H3)Cr(CO)3 en_US
dc.type Article en_US


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