Simonetta

The work presented in this paper was the result of the joint effort with the following colleagues. For the simulations on catalysis Simonetta larlori (IBM Italy), Franco Buda (Scuola NormaJe Superiore, Pisa, Italy) and Gerard van Doremaele (DSM Research) were involved. For the work on polyethylene the simulations were performed by Joost Hageman, with help from Martina Heinemann and Rob de Groot (all University of Nijmegen, The Netherlands). 

With Lammerstma and Simonetta in 1982, we studied the parent six-coordinate diprotonated methane (CH/ ), which has two 2e-3c bonding interactions in its minimum-energy structure (Cid- On the basis of ab initio calculations, with Rasul we more recently found that the seven-coordinate triprotonated methane (CHy ) is also an energy minimum and has three 2e-3c bonding interactions in its minimum-energy structure 3 ). These results indicate the general importance of 2e-3c bonding in protonated alkanes. 

M. Simonetta and G. Favini, Atti. Accad. Nad. Lincei, Rend., Classe Sci. 

A series of semiempirical MO treatments of the benzenediazonium ion and the phenyl cation were made in the 1960s and early 1970s. These results were superseded by some papers published between 1976 and 1981 by Schleyer s group (Dill etal., 1976, 1977), by Castenmiller and Buck (1977), by Vincent and Radom (1978), by the groups of Simonetta and Zollinger (Gamba et al., 1980), by Alcock et al. (1980 a), and by Tasaka et al. (1981). 

For reviews of triple bonds, see Simonetta, M. Gavezzotti, A., in Patai The Chemistry of the Carbon-Carbon Triple Bond Wiley NY, 1978, p. 1 Dale, J., in Viehe, H. Acetylenes Marcel Dekker NY, 1969, p. 3. 

---