The geometric and electronic structures of oxocarbons. An ab initio molecular orbital study |
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Authors: | Leslie Farnell Leo Radom Mark A. Vincent |
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Affiliation: | Research School of Chemistry, Australian National University, Canberra, A.C.T. 2600 Australia |
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Abstract: | Ab initio molecular orbital calculations with the STO-3G and 4-31G basis sets have been carried out for the neutral oxocarbons CnOn (n = 3, 4, 5, 6 and 7), the dianions CnOn2- (n = 3, 4, 5, 6 and 7), the monoanions CnOnH? (n = 3 and 4) and the related acids CnOnH2 (n = 3 and 4). Fully optimised geometries have been obtained for all species. The geometries, stabilities and acidities are discussed. |
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