Protonated Benzene: IR Spectrum and Structure of C6H7

Solcà, Nicola; Dopfer, Otto

doi:10.1002/1521-3773(20021004)41:19<3628::aid-anie3628>3.0.co;2-1

Cited by 183 publications

(194 citation statements)

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“…Initial IRPD spectra obtained for C 6 H + 7 in the CH stretch range using the tagging technique (Solca & Dopfer 2002;Solca & Dopfer 2003b) demonstrated for the first time spectroscopically that the proton is attached to a C-atom (σ-complex) rather than the π electron system of the aromatic ring (π-complex), a conclusion that also holds for larger H + PAH. In addition, these spectra do not show coincidences with prominent UIR bands.…”

Section: Resultsmentioning

confidence: 99%

“…Ion and cluster ion generation has been accomplished in an electron-impact or dischargedriven supersonic plasma expansion. This approach was used to produce protonated benzene and naphthalene, C 6 H + 7 and C 10 H + 9 , and their weakly-bound clusters with ligands L = Ar, N 2 , CH 4 , and H 2 O (Solca & Dopfer 2002;Solca & Dopfer 2003b;Douberly et al 2008;Ricks et al 2009). Alternatively, isolated H + PAH can be generated by chemical ionization of PAH in an ion cyclotron resonance (ICR) mass spectrometer using protonating agents, such as CH + 5 or C 2 H + 5 , as successfully demonstrated for C 6 H + 7 and C 10 H + 9 (Jones et al 2003;Dopfer et al 2005;Lorenz et al 2007).…”

Section: Experimental Techniquesmentioning

confidence: 99%

“…Two major spectroscopic strategies have successfully been employed to obtain IR spectra of isolated and microsolvated H + PAH ions. The first technique couples modern low-intensity optical parametric oscillator (OPO) laser systems, typically operating in the 1000-4000 cm −1 range, with tandem mass spectrometers to record single-photon IRPD spectra of cold H + PAH-L m cluster ions by monitoring the loss of weakly-bound ligands L (Solca & Dopfer 2002;Solca & Dopfer 2003b;Douberly et al 2008;Ricks et al 2009). The low intensities of OPO lasers are usually insufficient to drive multiple-photon processes.…”

Section: Experimental Techniquesmentioning

confidence: 99%

“…The IRPD approach has been applied to obtain the first IR spectrum of C 6 H + 7 in the gas phase (Solca & Dopfer 2002).…”

Section: Experimental Techniquesmentioning

confidence: 99%

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Laboratory Spectroscopy of Protonated PAH Molecules Relevant For Interstellar Chemistry

Dopfer

2011

EAS Publications Series

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Abstract. In this contribution, we summarize the recent progress made in recording laboratory infrared (IR) spectra of protonated polycyclic aromatic hydrocarbon molecules (H + PAH) in the gas phase. The IR spectra of a large variety of H + PAH species ranging from benzene to coronene have been obtained by various variants of photodissociation spectroscopy. The employed techniques include single-photon IR photodissociation (IRPD) of tagged H + PAH ions and IR multiple-photon dissociation (IRMPD) of bare H + PAH ions. The comparison of the laboratory IR spectra with astronomical spectra supports the hypothesis that H + PAH ions are possible carriers of the unidentified IR emission (UIR) bands. Moreover, the spectra provide detailed information about the geometric and electronic structure as well as the chemical reactivity and stability of these fundamental hydrocarbon ions.

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Section: Resultsmentioning

confidence: 99%

Section: Experimental Techniquesmentioning

confidence: 99%

Section: Experimental Techniquesmentioning

confidence: 99%

“…The IRPD approach has been applied to obtain the first IR spectrum of C 6 H + 7 in the gas phase (Solca & Dopfer 2002).…”

Section: Experimental Techniquesmentioning

confidence: 99%

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Laboratory Spectroscopy of Protonated PAH Molecules Relevant For Interstellar Chemistry

Dopfer

2011

EAS Publications Series

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“…For this purpose, the octopole is filled with N 2 up to 10 À5 mbar, resulting in collisions with B10 eV collision energy in the laboratory frame. Recent applications of this IRPD approach of tagged ions in the Berlin laboratory include hydrocarbon ions, [48][49][50][51][52][53][54][55][56][57] silicon-containing ions, [58][59][60] and biological molecules and their hydrates. [61][62][63][64][65][66] 2.3.2.…”

Section: Experimental Methods For the Neutral Ai Moleculesmentioning

confidence: 99%

Diastereo-specific conformational properties of neutral, protonated and radical cation forms of (1R,2S)-cis- and (1R,2R)-trans-amino-indanol by gas phase spectroscopy

Bouchet

Klyne

Piani

et al. 2015

Phys. Chem. Chem. Phys.

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Chirality effects on the intramolecular interactions strongly depend on the charge and protonation states. Here, the influence of chirality on the structure of the neutral, protonated, and radical cation forms of (1R,2S)-cis-and (1R,2R)-trans-1-amino-2-indanol diastereomers, prototypical molecules with two chiral centers, is investigated in a molecular beam by laser spectroscopy coupled with quantum chemical calculations. The neutral systems are structurally characterised by double resonance IR-UV spectroscopy, while IR-induced dissociation spectroscopy is employed for the charged molecules. The sterical constraints due to the cyclic nature of the molecule emphasise the chirality effects, which manifest themselves by the formation of an intramolecular hydrogen bond in neutral or protonated (1R,2S)-cis-amino-indanol. In contrast, this interaction is not possible in (1R,2R)-trans-amino-indanol. In the protonated species, chirality also influences the spectroscopic probes in the NH/OH stretch range by fine-tuning subtle effects such as the hyperconjugation between the s(OH) orbital and s* orbitals localised on the alicyclic ring. The radical cation undergoes opening of the alicyclic ring, which results in an ionisation-induced loss of the chirality effects.

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Cationic Transition Metal Arene Interactions

Diefenbach

Schwarz

1998

Encyclopedia of Computational Chemistry

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Describing selected examples, this contribution aims at discussing structural, electronic, and thermochemical aspects of cationic transition metal–arene complexes in gas‐phase chemistry. The main focus is cast on the application of quantum chemistry to metal–benzene complexes and derivatives and on a comparison to experiment where appropriate. The reader is taken through an overview starting from general electronic and molecular orbital considerations and leading to structural and thermochemical implications thereof. A short section on transition metal–arene reactivity and a final paragraph on miscellaneous related systems conclude the article.

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Protonated Benzene: IR Spectrum and Structure of C6H7

Cited by 183 publications

References 14 publications

Laboratory Spectroscopy of Protonated PAH Molecules Relevant For Interstellar Chemistry

Laboratory Spectroscopy of Protonated PAH Molecules Relevant For Interstellar Chemistry

Diastereo-specific conformational properties of neutral, protonated and radical cation forms of (1R,2S)-cis- and (1R,2R)-trans-amino-indanol by gas phase spectroscopy

Cationic Transition Metal Arene Interactions

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