An octacoordinated Nb atom in the NbAl8H8+ cluster

2021 ◽  
Author(s):  
Piero Ferrari ◽  
Hung Tan Pham ◽  
Jan Vanbuel ◽  
Andre Fielicke ◽  
Minh T. Nguyen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Molecular Beam ◽  
Density Functional Theory Calculations ◽  
High Symmetry ◽  
Functional Theory

The NbAl8H8+ cluster was formed in a molecular beam and characterized by mass spectrometry and infrared spectroscopy. Density functional theory calculations showed that its lowest-energy isomer is a high symmetry...

scholarly journals Microhydration of PAH+ cations: evolution of hydration network in naphthalene+-(H2O)n clusters (n ≤ 5)

2018 ◽  
Vol 9 (8) ◽  
pp. 2301-2318 ◽  
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Size Selected Clusters

The evolution of the microhydration network around a prototypical PAH+ cation is determined by infrared spectroscopy of size-selected clusters and density functional theory calculations.

scholarly journals Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine

2020 ◽  
Vol 22 (30) ◽  
pp. 17275-17290
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Functional Theory ◽  
Fragment Ions ◽  
Sequential Loss ◽  
Spectroscopic Identification

The structure of the predominant fragments of the fundamental pyrimidine cation arising from sequential loss of HCN are identified by infrared spectroscopy of tagged ions and dispersion-corrected density functional theory calculations.

scholarly journals Microhydration of protonated biomolecular building blocks: protonated pyrimidine

2020 ◽  
Vol 22 (23) ◽  
pp. 13092-13107
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Protonation Site ◽  
Functional Theory

The protonation site and evolution of the hydration network in microsolvated protonated pyrimidine clusters, H+Pym–(H2O)n with n = 1–4, has been explored by infrared spectroscopy and density functional theory calculations.

Mass Spectrometry of Cyclopentadienylideneketene: Differentiation of Isomeric Ion Structures by Means of Ion/Molecule Reactions

2012 ◽  
Vol 65 (12) ◽  
pp. 1655 ◽  
Author(s):  
Pascal Gerbaux ◽  
Curt Wentrup
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
Molecular Ions ◽  
Functional Theory ◽  
Clear Cut ◽  
Ion Molecule Reactions ◽  
Hybrid Mass Spectrometer

The nature of the m/z 104 ions formed by loss of CO2 or Ph-O-NCO from the molecular ions of phthalic anhydride, N-phenoxyphthalimide, and N-phenoxyisophthalimide was investigated by means of ion/molecule reactions with acetone. This allows a clear-cut differentiation of the so-obtained ions from the isomeric molecular ions of cyclopentadienylideneketene. The different intrinsic chemical reactivities of ionized cyclopentadienylideneketene and its distonoid isomer towards neutral acetone were investigated on a large-scale hybrid mass spectrometer and confirmed by density functional theory calculations.

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