A MINDO/3- and ion cyclotron resonance study of some C7H7O+ ions

✍ Scribed by H. Dits; N.M.M. Nibbering; J.W. Verhoeven

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 343 KB
• Volume: 51
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)85363-3

✦ Synopsis

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,