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Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory.

ABSTRACT: [n]Cycloparaphenylenes ([n]CPPs) with n=5, 8, 10 and 12 and their noncovalent ring-in-ring and [m]fullerene-in-ring complexes with m=60, 70 and 84 have been studied by direct and matrix-assisted laser desorption ionization ((MA)LDI) and density-functional theory (DFT). LDI is introduced as a straightforward approach for the sensitive analysis of CPPs, free from unwanted decomposition and without the need of a matrix. The ring-in-ring system of [[10]CPP?[5]CPP]+. was studied in positive-ion MALDI. Fragmentation and DFT indicate that the positive charge is exclusively located on the inner ring, while in [[10]CPP?C60 ]+. it is located solely on the outer nanohoop. Positive-ion MALDI is introduced as a new sensitive method for analysis of CPP?fullerene complexes, enabling the detection of novel complexes [[12]CPP?C60, 70 and 84 ]+. and [[10]CPP?C84 ]+. . Selective binding can be observed when mixing one fullerene with two CPPs or vice versa, reflecting ideal size requirements for efficient complex formation. Geometries, binding and fragmentation energies of CPP?fullerene complexes from DFT calculations explain the observed fragmentation behavior.

SUBMITTER: Minameyer MB

PROVIDER: S-EPMC7497255 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

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Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory.

Minameyer Martin B MB Xu Youzhi Y Frühwald Stefan S Görling Andreas A von Delius Max M Drewello Thomas T

Chemistry (Weinheim an der Bergstrasse, Germany) 20200701 40

[n]Cycloparaphenylenes ([n]CPPs) with n=5, 8, 10 and 12 and their noncovalent ring-in-ring and [m]fullerene-in-ring complexes with m=60, 70 and 84 have been studied by direct and matrix-assisted laser desorption ionization ((MA)LDI) and density-functional theory (DFT). LDI is introduced as a straightforward approach for the sensitive analysis of CPPs, free from unwanted decomposition and without the need of a matrix. The ring-in-ring system of [[10]CPP⊃[5]CPP]<sup>+.</sup> was studied in positiv ...[more]

PMID: 32476186

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Project description:RationaleUnderstanding the mechanisms of matrix-assisted laser desorption/ionization (MALDI) promises improvements in the sensitivity and specificity of many established applications in the field of mass spectrometry. This paper reports a serendipitous observation of a significant ion yield in a post-ionization experiment conducted after the sample had been removed from a standard atmospheric pressure (AP)-MALDI source. This post-ionization is interpreted in terms of collisions of microparticles moving with a hypersonic velocity into a solid surface. Calculations show that the thermal energy released during such collisions is close to that absorbed by the top matrix layer in traditional MALDI. The microparticles, containing both the matrix and analytes, could be detached from a film produced inside the inlet capillary during the sample ablation and accelerated by the flow rushing through the capillary. These observations contribute some new perspective to ion formation in both laser and laser-less matrix-assisted ionization.MethodsAn AP-MALDI ion source hyphenated with a three-stage high-pressure ion funnel system was utilized for peptide mass analysis. After the laser had been turned off and the MALDI sample removed, ions were detected during a gradual reduction of the background pressure in the first funnel. The constant-rate pressure reduction led to the reproducible appearance of different singly and doubly charged peptide peaks in mass spectra taken a few seconds after the end of the MALDI analysis of a dried-droplet spot.ResultsThe ion yield as well as the mass range of ions observed with a significant delay after a completion of the primary MALDI analysis depended primarily on the background pressure inside the first funnel. The production of ions in this post-ionization step was exclusively observed during the pressure drop. A lower matrix background and significant increase in relative yield of double-protonated ions are reported.ConclusionsThe observations were partially consistent with a model of the supersonic jet from the inlet capillary accelerating detached particles to kinetic energies suitable for matrix-assisted hypersonic-velocity impact ionization.

Dataset Information

Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory.

Publications

Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory.

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