The geometric and electronic structures of oxocarbons. An ab initio molecular orbital study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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The geometric and electronic structures of oxocarbons. An ab initio molecular orbital study

Authors:	Leslie Farnell Leo Radom Mark A Vincent

Institution:	Research School of Chemistry, Australian National University, Canberra, A.C.T. 2600 Australia

Abstract:	Ab initio molecular orbital calculations with the STO-3G and 4-31G basis sets have been carried out for the neutral oxocarbons C_nO_n (n = 3, 4, 5, 6 and 7), the dianions C_nO_n^2- (n = 3, 4, 5, 6 and 7), the monoanions C_nO_nH^? (n = 3 and 4) and the related acids C_nO_nH₂ (n = 3 and 4). Fully optimised geometries have been obtained for all species. The geometries, stabilities and acidities are discussed.

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