A MINDO/3- and ion cyclotron resonance s
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H. Dits; N.M.M. Nibbering; J.W. Verhoeven
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Article
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1977
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Elsevier Science
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English
β 343 KB
It is shown that the proton affinities of benzaldehyde, 4-methylene-cyclohexadienc-2,6-one-1 and of troponc calculated by MINDO/3 correlate well with those determined by ion cyclotron resonance in the gas phase. Within the past decade ab initio [l-4] and semiempirical [S] molecular orbital methods