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A Computational Investigation Of Halogen Bonding With Halomethanes And Their Group 14 Analogues, William Kretz

Honors Theses

It is known that halogen bonding is supported by so-called sigma holes on halides that interact with bases, but what are the limits of that interaction? How does the interaction depend on the group to which the halogen atom is bonded? To answer these questions, complexes of the form MH3X---Y (where M=C, Si, Ge, Sn, Pb; X= F, Cl, Br, I and Y are Lewis bases) were optimized and their energetics and relative stability were assessed. The Lewis bases range from NH3 to the more complicated pentafluroropyridine (F-py). Calculations were performed entirely at the MP2(full) level of theory, including frequency …