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.

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 Physicochemical Insight into Coordination Systems Obtained from Copper(II) Bromoacetate and 1,10-Phenanthroline

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5324
Author(s):  
Ewelina Krejner ◽  
Tomasz Sierański ◽  
Marcin Świątkowski ◽  
Marta Bogdan ◽  
Rafał Kruszyński
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Radiation Absorption ◽  
Ir Absorption ◽  
Bromoacetic Acid ◽  
Functional Theory ◽  
Hirshfeld Analysis ◽  
Coordination Systems

Two different coordination compounds of copper were synthesized from the same building blocks (1,10-phenanthroline, bromoacetate anions, and copper cations). The synthesis parameters were carefully designed and evaluated to allow the change of the resulting compounds molecular structure, i.e., formation of mononuclear (bromoacetato-O,O’)(bromoacetato-O)aqua(1,10-phenanthroline-N,N’)copper(II) and dinuclear (μ-bromido-1:2κ2)bis(μ-bromoacetato-1κO,2κO’)bis(1,10-phenanthroline-N,N’)dicopper(II) bromoacetate bromoacetic acid solvate. The crystal, molecular and supramolecular structures of the studied compounds were determined and evaluated in Hirshfeld analysis. The UV-Vis-IR absorption and thermal properties were studied and discussed. For the explicit determination of the influence of compounds structure on radiation absorption in UV-Vis range, density functional theory and time-dependent density functional theory calculations were performed.

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...

The structures of cationic gold clusters probed by far-infrared spectroscopy

2020 ◽  
Vol 22 (20) ◽  
pp. 11572-11577 ◽  
Author(s):  
Piero Ferrari ◽  
Gao-Lei Hou ◽  
Olga V. Lushchikova ◽  
Florent Calvo ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Gold Clusters ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Cationic Gold

Far-infrared multiple photon dissociation spectroscopy is used in combination with density functional theory calculations to determine the structures of isolated Aun+ (n ≤ 9) clusters.

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