The spectroscopy of molecular reaction intermediates trapped in the solid rare gases

Jacox, Marilyn E.

doi:10.1039/b102907j

Cited by 167 publications

(150 citation statements)

References 29 publications

(35 reference statements)

Supporting

Mentioning

135

Contrasting

Unclassified

Order By: Relevance

“…18 These bands are reasonably close to those observed in our work if we allow for a redshift of 20-30 cm −1 , which is certainly possible. 26 Note also that the higher frequency band in the matrix experiment is much stronger than the lower frequency band, which again agrees with our findings. However, the matrix IR spectrum was assigned to the other isomer of NaCl(H 2 O), which we calculate to be 0.23 eV above the global minimum.…”

supporting

confidence: 82%

Communication: Infrared spectroscopy of salt-water complexes

Tandy

Cheng

Boatwright

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

To explore how the ion-pair in a single salt molecule evolves with the addition of water, infrared (IR) spectra of complexes composed of NaCl and multiple water molecules have been recorded for the first time. The NaCl(H2O)n complexes were formed and probed in liquid helium nanodroplets, and IR spectra were recorded for n = 1 → 4. The spectra for n = 1, 2, and 3 are consistent with formation of the lowest energy contact-ion pair structures in which each water molecule forms a single ionic hydrogen bond to an intact Na+Cl− ion-pair. Alternative structures with hydrogen bonding between water molecules become energetically competitive for n = 4, and the IR spectrum indicates likely the coexistence of at least two isomers.

show abstract

supporting

confidence: 82%

Communication: Infrared spectroscopy of salt-water complexes

Tandy

Cheng

Boatwright

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Recent breakthroughs in single-molecule imaging based on atomic force microscopy (AFM) and scanning tunneling microscopy (STM) are enabling the mapping of structures of reactive intermediates frozen on solid surfaces under ultra-high vacuum; for example, Pavlicek et al recently reported AFM observation of arynes produced by elimination of two iodine atoms from a polycyclic aromatic ortho-diiodoarene molecule. 53 Rare-gas, 54,55 and more recently para-hydrogen, 56 matrices have been extensively used in combination with infra-red absorption spectroscopy to characterize vibrational modes of the intermediates, and the development of superfluid helium nanodroplets as inert hosts now affords rotationally resolved spectra of exotic species. 57,58 However, these experimental studies of isolated and trapped molecules do not generally reveal the chemical lifetimes of the intermediates or their reaction dynamics.…”

Section: Experimental Techniques For Studying Solution Phase Reactivementioning

confidence: 99%

The Study of Reactive Intermediates in Condensed Phases

2016

View full text Add to dashboard Cite

Novel experimental techniques and computational methods have provided new insight into the behavior of reactive intermediates in solution. The results of these studies show that some of the earlier ideas about how reactive intermediates ought to behave in solution were incomplete or even incorrect. This perspective summarizes what the new experimental and computational methods are, and draws attention to the shortcomings that their application has brought to light in previous models. Key areas needing further research are highlighted.

show abstract

“…This leads to a Gaussian distribution with the average deviation being 0.41% ± 0.63%. Previous work 40 has shown that argon matrix interaction effects lead to an average deviation from the gas phase by 0.21% ± 0.87%. The theoretical line positions in this work can therefore be determined accurately to within experimental limitations of MIS spectroscopy.…”

Section: A Mismentioning

confidence: 99%

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

Mackie

Candian

Huang

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene J. Chem. Phys. 143, 224314224314 (2015); 10.1063/1.4936779 THE JOURNAL OF CHEMICAL PHYSICS 145, 084313 (2016) The anharmonic quartic force field infrared spectra of five non The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences. Published by AIP Publishing.[http://dx

show abstract

The spectroscopy of molecular reaction intermediates trapped in the solid rare gases

Cited by 167 publications

References 29 publications

Communication: Infrared spectroscopy of salt-water complexes

Communication: Infrared spectroscopy of salt-water complexes

The Study of Reactive Intermediates in Condensed Phases

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

Contact Info

Product

Resources

About