Cavity ring-down spectroscopy of jet-cooled 1-pyrenecarboxyaldehyde (C17H10O) and 1-methylpyrene (C17H12) cations

Tan, Xiaofeng; Salama, Farid

doi:10.1016/j.cplett.2006.03.006

Cited by 23 publications

(14 citation statements)

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“…It was also found that OVGF is quite a convenient electronic structure method to study the dynamical properties of PAHs. 8,27,33,57,73 The anionic reference structure was distorted along the dimensionless normal coordinate and single point VDEs were calculated at each distorted geometry. The mass-weighted normal displacement coordinates of the vibrational modes are calculated from the eigenvectors of the GF-matrix.…”

Section: Anionmentioning

confidence: 99%

“…7,8 The identification of particular PAHs in the circumstellar envelopes of carbon rich asymptotic giant branch (AGB) stars is still questionable, 9 but it is believed that PAHs are carriers of the various unidentified and mysterious diffuse interstellar bands (DIBs) in infra-red and visible wavelengths. [10][11][12][13][14][15][16][17] In general, the study of molecular evolution of PAHs is exclusively focused on possible expansion of the cyclo-C 6 ring(s) in the parent benzene moiety in a linear [18][19][20][21][22][23][24][25][26][27] and compact [28][29][30][31][32][33][34] fashion. Naphthalene and phenanthrene are the simplest prototypical examples of linear and compact PAHs formed due to cyclo-C 6 ring extension of benzene.…”

Section: Introductionmentioning

confidence: 99%

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Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory

Kumar

Agrawal

Rao

et al. 2019

Phys. Chem. Chem. Phys.

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Section: Anionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory

Kumar

Agrawal

Rao

et al. 2019

Phys. Chem. Chem. Phys.

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“…Firstly, the deficiency of the DFT theory introduces inaccuracy in the calculated spectra in peak positions and intensities, and absence/emergence of peaks. Absence and emergence of peaks are more frequently observed in vibronic spectra than in IR and Raman spectra of PAHs because of strong vibronic coupling in many PAHs . Secondly, the food matrix introduces shifting and broadening of the Raman peaks.…”

Section: Discussionmentioning

confidence: 99%

A computational study of spectral matching algorithms for identifying Raman spectra of polycyclic aromatic hydrocarbons

Tan¹,

Chen²,

Song

2016

J Raman Spectroscopy

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To facilitate experimental development of a Raman‐based chemical sensor for identifying 16 carcinogenic polycyclic aromatic hydrocarbons (PAHs) in food and selection of an appropriate spectral matching algorithm for use with the sensor, computer simulations are carried out for evaluating the performance of several spectral matching algorithms in identifying Raman spectra of target PAHs in the presence of strong interference from co‐existent PAH spectra. The studied algorithms are the following: the Pearson correlation coefficient, the Euclidean distance, and the cosine distance in the spectral space and in a normalized principal component space (CD‐NPCA). The simulations are performed with mixture Raman spectra synthetized from a reference Raman spectral library of the 16 PAHs in the 1000–1700 cm−1 fingerprint spectral range that is calculated using density functional calculations. Receiver operating curves are generated for each target PAH and spectral algorithm pair to assess the performance of the algorithms. It is shown from the study that the CD‐NPCA outperforms the others in terms of speed and discriminating power for identifying the target spectra in the mixture spectra due to dimensionality reduction and an angular augmentation effect of input spectral data. This study provides a cost‐effective way for designing the Raman‐based sensor for PAH detection and paves the way for future experimental development of such a sensor. Copyright © 2016 John Wiley & Sons, Ltd.

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“…However, as in the case of velocity modulation spectroscopy, CRS does not identify the absorbing species except through its measured optical spectrum. Good examples of ion spectra measured this way are the polycyclic aromatic hydrocarbon (PAH ) ions observed in surveys of possible interstellar ionic species [50,51]. A recent rotationally resolved spectrum of tetraacetylene, which is of astrophysical interest, is shown in Figure 3 [52].…”

Section: Direct Absorption Spectroscopy In Plasmasmentioning

confidence: 99%

Ion spectroscopy: Where did it come from; where is it now; and where is it going?

Baer¹,

Dunbar

2010

J. Am. Soc. Mass Spectrom.

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a large group of mass spectrometrists working in the area of ion spectroscopy. In this introduction to the field, we provide a brief history, its current state, and where it is going. Ion spectroscopy of intermediate size molecules began with photoelectron spectroscopy in the 1960s, while electronic spectroscopy of ions using the photodissociation "action spectroscopic" mode became active in the next decade. These approaches remained for many years the main source of information about ionization energies, electronic states, and electronic transitions of ions. In recent years, highresolution laser techniques coupled with pulsed field ionization and sample cooling in molecular beams have provided high precision ionization energies and vibrational frequencies of small to intermediate sized molecules, including a number of radicals. More recently, optical parametric oscillator (OPO) IR lasers and free electron lasers have been developed and employed to record the IR spectra of molecular ions in either molecular beams or ion traps. These results, in combination with theoretical ab initio molecular orbital (MO) methods, are providing unprecedented structural and energetic information about gas-phase ions. (J Am Soc Mass Spectrom 2010, 21, 681-693) © 2010 Published by Elsevier Inc. on behalf of American Society for Mass Spectrometry T here are at least three perspectives guiding research in molecular spectroscopy of ions, which have given rise to rather distinct research communities. First is the goal of finding the quantum energy levels (electronic, vibrational, rotational) with high accuracy and energy resolution. Benefiting from experimental convenience, a vast body of results of this sort has been accumulated from photoionization and photoelectron spectroscopy experiments where the initial sample is the neutral molecule corresponding to an ion of interest.Second is the question of "what color" the ion is, that is to say, taking the ion itself as the sample, observing the wavelengths and transition intensities of the optical absorptions or emissions of the ion. These experiments are difficult, but have great interest for the study of ions found in nature, as for instance among the community of astronomers trying to sort out the telescope spectra corresponding to molecular species existing in extraterrestrial environments.Third is the use of spectra as a window to the identification and structural characterization of ionic molecules formed from interesting precursors by any of a variety of ionization, ion-molecule reaction, or ionextraction techniques. Combined with mass spectrometry, this branch of ion spectroscopy has developed into a new structural approach comparable to MS/MS, thanks to its ability to distinguish small conformational or structural differences among iso-mass ions. These studies have been dominated by the use of "action spectroscopy" (multi-photon and ion tagging dissociation techniques) to provide convenient, although indirect, access to the spectra of interesting ions.The three major parts of thi...

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Cavity ring-down spectroscopy of jet-cooled 1-pyrenecarboxyaldehyde (C17H10O) and 1-methylpyrene (C17H12) cations

Cited by 23 publications

References 23 publications

Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory

Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory

A computational study of spectral matching algorithms for identifying Raman spectra of polycyclic aromatic hydrocarbons

Ion spectroscopy: Where did it come from; where is it now; and where is it going?

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Cavity ring-down spectroscopy of jet-cooled 1-pyrenecarboxyaldehyde (C17H10O) and 1-methylpyrene (C17H12) cations

Cited by 23 publications

References 23 publications

Rationalization of photo-detachment spectra of the indenyl anion (C9H7−) from the perspective of vibronic coupling theory

Rationalization of photo-detachment spectra of the indenyl anion (C9H7−) from the perspective of vibronic coupling theory

A computational study of spectral matching algorithms for identifying Raman spectra of polycyclic aromatic hydrocarbons

Ion spectroscopy: Where did it come from; where is it now; and where is it going?

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Product

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Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory

Rationalization of photo-detachment spectra of the indenyl anion (C₉H₇⁻) from the perspective of vibronic coupling theory