We are excited to share our latest publication titled, “pKaH values and θH angles of phosphanes to predict their electronic and steric parameters” (Dalton Trans., 2024, 53, 14226-14236. https://dx.doi.org/10.1039/d4dt01430h).
In this study, we delve into the fascinating world of phosphanes – a versatile class of organic bases that play a crucial role in a wide array of chemical applications. Phosphanes are known for their incredibly diverse range of basicities, with pKaH values spanning over 30 orders of magnitude. One of the key insights from our research is that pKaH values can be a valuable alternative to Tolman electronic parameters (TEP values) for assessing the electronic properties of phosphanes. This finding opens up new possibilities for researchers to evaluate phosphanes without the need for the time-consuming preparation or calculation of metal-ligand complexes.
In addition to electronic properties, we also propose new geometric parameters to assess the steric properties of phosphanes – the θH angles, which have the advantage of being accessible by simple computations. Together, the pKa values and θH angles provide a straightforward approach to understand and predict the behavior of phosphanes in various chemical environments and processes.
Our study combines computational and experimental findings to offer a fresh perspective on how phosphanes can be analyzed and utilized, and we believe it will be a valuable resource for researchers working with these compounds. We invite you to read the full article to explore the detailed findings and implications of our work.