Abstract
The long sought N5− is a step from the recently synthesized aromatic pentagonal diphosphatriazolate anion (P2N3−). As accurate spectroscopic properties of N5− are only known from theoretical calculations, this manuscript demonstrates the accuracy of the computed P2N3− spectra (IR, Raman, and NMR) obtained from coupled-cluster methods [CCSD or CCSD(T)] compared to experiment, eliminating any ambiguities of the prior density functional theory (DFT) results. Excited and ionized state calculations from EOM-CCSD(T) and IP-EOM-CCSD offer predictions of those additional properties. Differences between P2N3− and N5− arise primarily due to the positive electron affinities of P2, which cause very different potential energy surfaces.
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