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Structural Investigations Using Theoretical Approaches : A Study Of Metal Halides, Borylenes, Phenalenyl Complexes And Σ-Hole Interactions, Supreeth Prasad

Honors Theses

The anomalous bending in the group 2 binary dihalides and the absence of this behavior in group 12 systems is well established. Their structuralpreferences contradict simple bonding models, yet they have received little to no attention in the literature. In this work, for the first time, the gas phase structuralpreferences of the groups 2 and 12 mixed (ternary) dihalides MXY (M=Be, Mg, Ca, Sr, Ba, Ra, Zn, Cd and Hg,and X, Y=F, Cl, Br, I, At) are investigated at high levels of theory. I extend a previously established softness criterion for bending to the mixed systems and I find that …