Related Experiment Video
Updated: Jun 19, 2025
Standardized Identification of Compound Structure in Tibetan Medicine Using Ion Trap Mass Spectrometry and Multiple-Stage Fragmentation Analysis
Published on: March 17, 2023
Structure and fragmentation of doubly ionized HNCS
Måns Wallner1, Emelie Olsson1, Veronica Ideböhn1
1University of Gothenburg, Department of Physics, Origovägen 6B, 412 58 Gothenburg, Sweden.
Abstract:
Double ionization spectra of isothiocyanic acid (HNCS) have been measured using multi-electron and multi-ion coincidence techniques combined with high-level theoretical calculations. The adiabatic double ionization energy of HNCS is found at 27.1 ± 0.1 eV and is associated with the formation of the X 3A″ ground state of HNCS2+. The characteristics of different dissociation channels are examined and compared to the results of electronic structure calculations obtained by systematically elongating the three bonds H-NCS, HN-CS, and HNC-S. For instance, the adiabatic double ionization energy of the NCS fragment is deduced to be 30.95 ± 0.5 eV. In addition, the C+ and NS+ dissociation channels are of particular interest, possibly indicating the involvement of a structural rearrangement process upon doubly ionizing HNCS.
Related Concept Videos
01:20Mass Spectrometry: Molecular Fragmentation Overview
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
01:01Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation
For example,...
02:48Ionic Bonding and Electron Transfer
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
01:192D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...