Abstract:. sigalas@chem.auth.gr A computational study of a variety of C 2 H 4 X + , C 5 H 8 X + , C 5 H 8-n (OH) n X + (n=1, 2), where X= Cl and Br, has been carried out. The potential energy surfaces of all molecules under investigation have been scanned and the equilibrium geometries and their harmonic vibrational frequencies have been calculated at the Becke3LYP/6-311++G(d,p) level of theory. The bonding in bridged halonium ions is discussed in terms of donor -acceptor interaction between ethylene and halogen orbita… Show more
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