Mass-Spectrometric Experiments together with Electronic Structure Calculations Support the Existence of the Elusive Ammonia Oxide Molecule and Its Radical Cation

Thermal Decomposition Pathways of Hydroxylamine: Theoretical Investigation on the Initial Steps

“…The lowest barrier on the potential energy surfaces is pathway 2, and the calculated barrier for isomerization of hydroxylamine into ammonia oxide is ∼50 kcal/mol. This result is consistent with the experimental and theoretical results proposed by Brönstrup et al, although they reported some other hydrogen shift pathways with even higher activation energies. Therefore, a unimolecular route is also unlikely to be the major decomposition mechanism.…”

Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies

“…In agreement with the main characteristics of both PESs, experimental mass spectrometry studies showed that the two cationic species 10 • + and 11 • + can be distinguished in the gas phase, and strongly suggest the existence of ammonia oxide (Brönstrup et al, 1998). In these experimental studies, three different precursors were used to produce the three different isomers 10 • + , 11 • + , and 12 • + ; namely a mixture of NH 3 and N 2 O, pure hydroxylamine, and an aqueous N 3 H solution.…”

Artificial Siderophores with a Trihydroxamate‐DOTAM Scaffold Deliver Iron and Antibiotic Cargo into the Bacterial Pathogen Escherichia coli

“…On a personal note, this contribution for honoring Helmut Schwarz echoes two motifs of my work with him: The N−O bond was the topic of my very first paper, [26] and the properties of iron ions, studied in the gas phase during my Ph.D. Thesis, were fascinating ever since [27] . I am grateful for his profound education and inspiration that sustained over time, fueling research that evolved from the gas phase in an unpredictable manner to studying iron in the chemical biology of antiinfectives today.…”