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A MINDO/3- and ion cyclotron resonance study of some C7H7O+ ions by H. Dits; N.M.M. Nibbering; J.W. Verhoeven is a Physics and Astronomy article available to read on EtoBox.

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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 have been developed so rapidly, that they are now accessible to practising organic chemists. Both methods have been applied to a variety of chemical problems, including the calculations of heats of formation of neutral moleculesgand of ions. The latter are of special interest for gas phase ion chemistry and a series of well-known ions, like CH; [ll--171,

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Author

H. Dits; N.M.M. Nibbering; J.W. Verhoeven

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1977

Language

EN

Field

Physics and Astronomy (Physical Sciences)