Laser beam-ion beam photodissociation studies of C6H6+ radical cations: the 2,4-hexadiyne system

Krailler, R. E.; Russell, David H.; Jarrold, Martin F.; Bowers, M. T.

doi:10.1021/ja00294a026

Cited by 17 publications

(1 citation statement)

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“…Tentative assignments for two of the ions are Cu + H 2 O (81 amu) and Cu + O 2 (95 amu); the ion at m / z 67 was the least sensitive to laser radiation and could be derived from a precursor that is coincident in mass with [ 63 Cu(benzene) 2 ] 2+ . The principal photofragments appear at 39, 40, and 52 amu and are thought to correspond to C 3 H 3 + , C 3 H 4 + , and C 4 H 4 + , which are fragment ions that have been seen following the photoexcitation of benzene. − …”

Section: Results and Discussionmentioning

confidence: 99%

Gas Phase UV Spectrum of a Cu(II)–Bis(benzene) Sandwich Complex: Experiment and Theory

Koka

Stace

et al. 2014

J. Phys. Chem. A

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Photofragmentation with tunable UV radiation has been used to generate a spectrum for the copper-bis(benzene) complex, [Cu(C6H6)2](2+), in the gas phase. The ions were held in an ion trap where their temperature was reduced to ∼150 K, whereby the spectrum revealed two broad features at ∼38,200 and ∼45,700 cm(-1). Detailed calculations using density functional theory (DFT) show the complex can occupy three minimum energy structures with C2v and C2 (staggered and eclipsed) symmetries. Adiabatic time-dependent DFT (TDDFT) has been used to identify electronic transitions in [Cu(benzene)2](2+), and the calculations show these to fall into two groups that are in excellent agreement with the experimental data. However, the open-shell electronic configuration of Cu(2+) (d(9)) may give rise to excited states with double-excitation character, and the single-excitation adiabatic TDDFT treatment leads to extensive spin contamination. By quantifying the extent of spin contamination and allowing for the inclusion of a small percentage (∼10%), the theory can provide quantitative agreement with the experimental data.

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Section: Results and Discussionmentioning

confidence: 99%

Gas Phase UV Spectrum of a Cu(II)–Bis(benzene) Sandwich Complex: Experiment and Theory

Koka

Stace

et al. 2014

J. Phys. Chem. A

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ChemInform Abstract: LASER BEAM‐ION BEAM PHOTODISSOCIATION STUDIES OF C6H6+ RADICAL CATIONS: THE 2,4‐HEXADIYNE SYSTEM

Krailler¹,

Russell²,

Jarrold³

et al. 1985

Chemischer Informationsdienst

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Kinetic energy release distributions in mass spectrometry

2001

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Kinetic energy releases (KERs) in unimolecular fragmentations of singly and multiply charged ions provide information concerning ion structures, reaction energetics and dynamics. This topic is reviewed covering both early and more recent developments. The subtopics discussed are as follows: (1) introduction and historical background; (2) ion dissociation and kinetic energy release: kinematics; potential energy surfaces; (3) the kinetic energy release distribution (KERD); (4) metastable peak observations: measurements on magnetic sector and time-of-flight instruments; energy selected results by photoelectron photoion coincidence (PEPICO); (5) extracting KERDs from metastable peak shapes; (6) ion structure determination and reaction mechanisms: singly and multiply charged ions; biomolecules and fullerenes; (7) theoretical approaches: phase space theory (PST), orbiting transition state (OTS)/PST, finite heat bath theory (FHBT) and the maximum entropy method; (8) exit channel interactions; (9) general trends: time and energy dependences; (10) thermochemistry: organometallic reactions, proton-bound clusters, fullerenes; and (11) the efficiency of phase space sampling.

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Laser beam-ion beam photodissociation studies of C6H6+ radical cations: the 2,4-hexadiyne system

Cited by 17 publications

References 2 publications

Gas Phase UV Spectrum of a Cu(II)–Bis(benzene) Sandwich Complex: Experiment and Theory

Gas Phase UV Spectrum of a Cu(II)–Bis(benzene) Sandwich Complex: Experiment and Theory

ChemInform Abstract: LASER BEAM‐ION BEAM PHOTODISSOCIATION STUDIES OF C6H6+ RADICAL CATIONS: THE 2,4‐HEXADIYNE SYSTEM

Kinetic energy release distributions in mass spectrometry

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