Publications by authors named "Nathan Rau"

C nuclear magnetic resonance (NMR) is traditionally considered an insensitive technique, requiring long acquisition times to measure dilute functionalities on large polymers. With the introduction of cryoprobes and better electronics, sensitivity has improved in a way that allows measurements to take less than 1/20th the time that they previously did. Unfortunately, a high Q-factor with cryoprobes creates baseline curvature related to acoustic ringing that affects quantitative NMR analyses.

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Polyolefins are important and broadly used materials. Their molecular microstructures have direct impact on macroscopic properties and dictate end-use applications. C NMR is a powerful analytical technique used to characterize polyolefin microstructures, such as long-chain branching (LCB), but it suffers from low sensitivity.

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Rationale: Tröger's base polymers of intrinsic microporosity (PIMs) are receiving increasing attention for applications such as polymer molecular sieve membranes. Development of novel membrane materials requires microstructure analysis in order to overcome processing and applications challenges. This study aims to address these challenges and overcome some of the solubility/aggregation issues that hinder the analysis of these materials.

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The electronic structures of phenylnitrenes with anionic π-donating substituents are investigated by using mass spectrometry and electronic structure calculations. Reactions of para-CH(2)(-)-substituted phenylnitrene, formed by dissociative deprotonation of p-azidotoluene, with CS(2) and NO indicate that it has a closed-shell singlet ground state, whereas reactions of p-oxidophenylnitrene formed by dissociative deprotonation of p-azidophenol indicate either a triplet ground state or a singlet with a small singlet-triplet splitting. The ground electronic state assignments based on ion reactivity are consistent with electronic structure calculations.

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The absolute enthalpies of formation of 3,4-, 2,3-, and/or 2,4-didehydropyridines (3,4-, 2,3- and 2,4-pyridynes) have been determined by using energy-resolved collision-induced dissociation of deprotonated 2- and 3-chloropyridines. Bracketing experiments find the gas-phase acidities of 2- and 3-chloropyridines to be 383 ± 2 and 378 ± 2 kcal/mol, respectively. Whereas deprotonation of 3-chloropyridine leads to formation of a single ion isomer, deprotonation of the 2-chloro isomer results in a nearly 60:40 mixture of regioisomers.

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