Observation of Weak CH⋅⋅⋅O Hydrogen Bonding to Unactivated Alkanes

Wang, Xuebin; Woo, Hin-Koon; Kiran, Boggavarapu; Wang, Lai-Sheng

doi:10.1002/anie.200501349

Cited by 59 publications

(90 citation statements)

References 40 publications

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“…Despite some initial skepticism, it has proven to perform quite well by completely eliminating vibrational hot bands in PES [41][42][43][44][45] and observation of temperature-dependent effects. [46][47][48][49][50] Recent high-resolution experiments showed that rotational temperatures can reach down to 20-35 K (see Section VII C), while the trap is operated at 4.4 K. The biggest advantage of the 3D Paul trap is its ease of operation and its suitability for extracting ions for subsequent time-of-flight mass analyses. A number of cryogenic Paul traps have been built recently to conduct spectroscopy on cold ions, [71][72][73][74] in particular, Johnson and co-workers have developed it into a powerful cryogenic ion spectroscopy technique via H 2 tagging.…”

Section: B the Cryogenic Paul Trapmentioning

confidence: 99%

“…[41][42][43][44][45][46][47][48][49][50][51][52][53][54][55] Issendorff and coworkers have also coupled a cryogenic 12-pole linear ion trap with a magnetic-bottle PES analyzer for the study of atomic clusters. 114 The moderate resolution of the magneticbottle analyzer is sufficient for MCAs, for which no slow electrons are possible due to the RCB.…”

Section: High-resolution Photoelectron Imaging and Spectroscopy Omentioning

confidence: 99%

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A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

Bauer

Jäger

Jordan

et al. 2015

The Journal of Chemical Physics

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We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

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Section: B the Cryogenic Paul Trapmentioning

confidence: 99%

Section: High-resolution Photoelectron Imaging and Spectroscopy Omentioning

confidence: 99%

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

Bauer

Jäger

Jordan

et al. 2015

The Journal of Chemical Physics

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“…This advance not only allowed high-resolution PES data to be obtained by eliminating vibrational hot bands [42][43][44][45] but has also allowed temperature-dependent phenomena to be studied. [46][47][48][49][50] The first PES experiments performed using this newly built apparatus were the observation of C-H· · ·O hydrogen bonding in long-chain alkane carboxylate anions at low temperatures 46 and the vibrationally resolved PE spectra of C 60 − , allowing the electron affinity (EA) of C 60 to be measured with an accuracy of ±8 meV (2.683 ± 0.008 eV). 42 The largest anion that was completely vibrationally cooled using this instrument was the fullerene dimer oxide dianion, [C 60 OC 60 ] 2− with 121 atoms, for which vibrationally resolved PE spectra were obtained at low temperatures.…”

Section: Experimental Methodsmentioning

confidence: 99%

Section: B the Cryogenic Paul Trapmentioning

confidence: 99%

Perspective: Electrospray photoelectron spectroscopy: From multiply-charged anions to ultracold anions

Wang

2015

The Journal of Chemical Physics

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Electrospray ionization (ESI) has become an essential tool in chemical physics and physical chemistry for the production of novel molecular ions from solution samples for a variety of spectroscopic experiments. ESI was used to produce free multiply-charged anions (MCAs) for photoelectron spectroscopy (PES) in the late 1990 s, allowing many interesting properties of this class of exotic species to be investigated. Free MCAs are characterized by strong intramolecular Coulomb repulsions, which create a repulsive Coulomb barrier (RCB) for electron emission. The RCB endows many fascinating properties to MCAs, giving rise to meta-stable anions with negative electron binding energies. Recent development in the PES of MCAs includes photoelectron imaging to examine the influence of the RCB on the electron emission dynamics, pump-probe experiments to examine electron tunneling through the RCB, and isomer-specific experiments by coupling PES with ion mobility for biological MCAs. The development of a cryogenically cooled Paul trap has led to much better resolved PE spectra for MCAs by creating vibrationally cold anions from the room temperature ESI source. Recent advances in coupling the cryogenic Paul trap with PE imaging have allowed high-resolution PE spectra to be obtained for singly charged anions produced by ESI. In particular, the observation of dipole-bound excited states has made it possible to conduct vibrational autodetachment spectroscopy and resonant PES, which yield much richer vibrational spectroscopic information for dipolar free radicals than traditional PES.

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“…24 The propionate anion was shown to have an adiabatic electron detachment energy quite similar to that of the acetate anion. 23 Electron detachment may compete with dissociation by CO 2 loss. Although the dynamics of intramolecular energy transfer likely play a primary role, the thermodynamic values provide a foundation for discussion of the competition between detachment and dissociation.…”

Section: Obtained In a Fouriermentioning

confidence: 99%

Action Spectroscopy of Gas-Phase Carboxylate Anions by Multiple Photon IR Electron Detachment/Attachment

Steill

2009

J. Phys. Chem. A

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Abstract.We report on a form of gas-phase anion action spectroscopy based on infrared multiple photon electron detachment and subsequent capture of the free electrons by a neutral electron scavenger in a Fourier Transform Ion Cyclotron Resonance (FTICR) mass spectrometer. This method allows one to obtain background-free spectra of strongly bound anions, for which no dissociation channels are observed. The first gas-phase spectra of acetate and propionate are presented using SF 6 as electron scavenger and a free electron laser as source of intense and tunable infrared radiation. To validate the method, we compare infrared spectra obtained through multiple photon electron detachment/attachment and multiple photon dissociation for the benzoate anion. In addition, different electron acceptors are used, comparing both associative and dissociative electron capture. The relative energies of dissociation (by CO 2 loss) and electron detachment are investigated for all three anions by DFT and CCSD(T) methods.DFT calculations are also employed to predict vibrational frequencies, which provide a good fit to the infrared spectra observed. The frequencies of the symmetric and antisymmetric carboxylate stretching modes for the aliphatic carboxylates are compared to those previously observed in condensed-phase IR spectra and to those reported for gasphase benzoate, showing a strong influence of the solution environment and a slight substituent effect on the antisymmetric stretch.

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Observation of Weak CH⋅⋅⋅O Hydrogen Bonding to Unactivated Alkanes

Cited by 59 publications

References 40 publications

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

Perspective: Electrospray photoelectron spectroscopy: From multiply-charged anions to ultracold anions

Action Spectroscopy of Gas-Phase Carboxylate Anions by Multiple Photon IR Electron Detachment/Attachment

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