The efficient separation of oxygen and nitrogen gases is challenging because both gases are nonpolar with similar kinetic diameters. Through electronic structure theory calculations, the BH3 complex has been shown to interact favorably with nitrogen, but very weakly with oxygen, making it a promising concept for N2/O2 separations. The favorable N2 interaction is a result of a dative bond, where the boron is a σ acceptor and π back-donor. To better understand these interactions, CCSDT(Q) calculations were performed on the BH3-N2 and BH3-O2 complexes. Next, many functionalized boranes were evaluated for their interactions with N2 and O2, and symmetry adapted perturbation theory (SAPT) were performed to understand how such functionalization affects the electronic structure. Using these methods, several promising functional groups were found to selectively interact with N2, which may be promising in future materials for the efficient separation of N2/O2. Additionally, novel algorithmic approaches for coupled-cluster methods that accelerate the convergence of the CCSD equations will be discussed.

Understanding the nature of weak interactions between functionalized boranes and N2/O2, promising functional groups for gas separations

2019 Fall National Meeting

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