Interhalogen Interactions in the Light of Geometrical Correction

Abstract

Geometrical correction, used in statistical analysis on interhalogen interactions, provides a new insight into the nature of halogens. Statistical analysis without geometrical correction shows preference for Type 1 interactions over Type 2 interactions, but the trend is reversed after geometrical correction. It is known that polarizability in F is very small and hence should not show much preference for any particular angle in C–F···F–C interactions. Statistical analysis without geometrical correction could not prove it, but it is demonstrated here after geometrical correction. It is shown here that population after geometrical corrections vs θ1 and θ2 plots provides more meaningful information than the usually practiced population vs Δθ plot. The geometrical corrections proposed here are more general and can be used in several other interactions to eliminate geometrical bias from the statistical data in the process of extracting true chemical information from statistical analysis.