Photoionisation and photodissociation studies of nonvolatile organic molecules by synchrotron VUV photoionisation mass spectrometry and theoretical calculations

Pan, Yang; Zhang, Youmin; Guo, Huijun; Deng, Linhua; Qi, Fei

doi:10.1080/01442351003668697

Cited by 21 publications

(9 citation statements)

References 124 publications

(173 reference statements)

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“…Very recently, pulsed laser desorption was successfully used in combination with tunable (and continuous) VUV-SR, although the duty cycle of laser/synchrotron light interaction is unfavorable [5,6,48]. In these challenging experiments, the desorption and ionization processes are separated in space (and thus in time, since the desorbed molecules need to travel to the center of the ion source).…”

Section: Vaporization Methodsmentioning

confidence: 98%

“…Synchrotron radiation (SR), on the other hand, has been widely used as a light source in order to explore higher excited states in the VUV region, together with PI/PE spectroscopy. Recently, Qi and co-workers reviewed advances of VUV-SR photoionization mass spectrometry with particular attention to non-volatile molecules [5,6]. Electron spectrometers are also operated routinely in connection with VUV-SR beamlines.…”

Section: Introductionmentioning

confidence: 99%

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Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Source

Schwell

Hochlaf

2014

Topics in Current Chemistry

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We review here the photoionization and photoelectron spectroscopy of the gas phase nucleic acid bases adenine, thymine, uracil, cytosine, and guanine, as well as the three base analogues 2-hydroxyisoquinoline, 2-pyridone, and δ-valerolactam in the vacuum ultraviolet (VUV) spectral regime. The chapter focuses on experimental work performed with VUV synchrotron radiation and related ab initio quantum chemical calculations of higher excited states beyond the ionization energy. After a general part, where experimental and theoretical techniques are described in detail, key results are presented by order of growing complexity in the spectra of the molecules. Here we concentrate on (1) the accurate determination of ionization energies of isolated gas phase NABs and investigation of the vibrational structure of involved ionic states, including their mutual vibronic couplings, (2) the treatment of tautomerism after photoionization, in competition with other intramolecular processes, (3) the study of fragmentation of these molecular systems at low and high internal energies, and (4) the study of the evolution of the covalent character of hydrogen bonding upon substitution, i.e., examination of electronic effects (acceptor, donor, etc.).

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Section: Vaporization Methodsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Source

Schwell

Hochlaf

2014

Topics in Current Chemistry

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“…This technique has been proven as a powerful in situ diagnostic method for complex reaction systems such as pyrolysis and combustion, low temperature oxidation and organic analysis [33][34][35][36][37]. The pyrolysis products, particularly 1-hexene and some aromatics were detected and quantified.…”

Section: Introductionmentioning

confidence: 99%

An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

Wang

Cheng

Yuan

et al. 2012

Combustion and Flame

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115

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a b s t r a c tThe pyrolysis of cyclohexane at low pressure (40 mbar) was studied in a plug flow reactor from 950 to 1520 K by synchrotron VUV photoionization mass spectrometry. More than 30 species were identified by measurement of photoionization efficiency (PIE) spectra, including some radicals like methyl, propargyl, allyl and cyclopentadienyl radicals, and stable products (e.g., 1-hexene, benzene and some aromatics). Among all the products, 1-hexene is formed at the lowest temperature, indicating that the isomerization of cyclohexane to 1-hexene is the dominant initial decomposition channel under the condition of our experiment. We built a kinetic model including 148 species and 557 reactions to simulate the experimental results. The model satisfactorily reproduced the mole fraction profiles of most pyrolysis products. The rate of production (ROP) analysis at 1360 and 1520 K shows that cyclohexane is consumed mainly through two reaction sequences: cyclohexane ? 1-hexene ? allyl radical + n-propyl radical, and cyclohexane ? cyclohexyl radical ? hex-5-en-1-yl radical that further decomposes to 1,3-butadiene via hex-1-en-3-yl and but-3-en-1-yl radicals.

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“…solvation) (59). Timely reviews by Qi and coworkers (60), and Schwell and Hochlaf (61) have extensively discussed studies of biomolecules and nonvolatile molecules with tunable VUV radiation paying particular attention to electronic structure and analytical chemistry applications and below the focus will be on DNA base dimers and their microhydration.…”

Section: Photoionization and Proton Transfer In Gas Phase Biomoleculementioning

confidence: 99%

Vacuum Ultraviolet Photoionization of Complex Chemical Systems

Kostko

Bandyopadhyay²,

Ahmed

2016

Annu. Rev. Phys. Chem.

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Tunable vacuum ultraviolet (VUV) radiation coupled to mass spectrometry is applied to the study of complex chemical systems. The identification of novel reactive intermediates and radicals is revealed in flame, pulsed photolysis, and pyrolysis reactors, leading to the elucidation of spectroscopy, reaction mechanisms, and kinetics. Mass-resolved threshold photoelectron photoion coincidence measurements provide unprecedented access to vibrationally resolved spectra of free radicals present in high-temperature reactors. Photoionization measurements in water clusters, nucleic acid base dimers, and their complexes with water provide signatures of proton transfer in hydrogen-bonded and π-stacked systems. Experimental and theoretical methods to track ion-molecule reactions and fragmentation pathways in intermolecular and intramolecular hydrogen-bonded systems in sugars and alcohols are described. Photoionization of laser-ablated molecules, clusters, and their reaction products inform thermodynamics and spectroscopy that are relevant to astrochemistry and catalysis. New directions in coupling VUV radiation to interrogate complex chemical systems are discussed.

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Photoionisation and photodissociation studies of nonvolatile organic molecules by synchrotron VUV photoionisation mass spectrometry and theoretical calculations

Cited by 21 publications

References 124 publications

Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Source

Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Source

An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

Vacuum Ultraviolet Photoionization of Complex Chemical Systems

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