ScanBury: An Automated Distance-Dependent Buried Volume Analysis Tool─Insights into Sterically Induced Structural Distortions in Bis(tri tert -butylphenyl) m

Abstract

In this report, we present the synthesis and structural analysis of CNArMes*2 (ArMes*2 = 2,6-(2,4,6-t-Bu3C6H2)2C6H3). Several unique geometric distortions were observed when compared to other previously reported m-terphenyl isocyanide ligands, which we attribute to intraligand steric clashes resulting from the encumbering tert-butyl groups. Additionally, we provide an executable script (ScanBury) for rapidly producing high-resolution distance-dependent buried volume analysis plots, which allows for a visualization of how geometric distortions effectively reduce the steric encumbrance provided by CNArMes*2. Analysis of a series of bis-m-terphenyl isocyanide iron and nickel complexes highlighted how molecular distortions can further diminish the steric protection provided by larger ligands due to interligand steric clashes.