Polyynyl-Substituted PAH Molecules and DIB Carriers

Rouillé, Gaël; Jäger, Cornelia; Huisken, F.; Henning, Th.

doi:10.1017/s1743921313015986

Cited by 2 publications

(4 citation statements)

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“…They found that while a regular PAH would survive in H I regions, its substituted counterparts would undergo fragmentation in the same UV radiation field. This could suggest that the ethynyl derivatives would not survive in H I regions, in contrast with our expectation that they are photostable (Rouillé et al 2012(Rouillé et al , 2013.…”

Section: Introductioncontrasting

confidence: 82%

“…In previous works, we measured the UV/vis absorption bands of C 2 H-and C 4 H-substituted species isolated in Ne matrices. The spectra led us to propose photostable substituted PAH molecules, or similar species, as valid candidates for the carriers of the DIBs (Rouillé et al 2012(Rouillé et al , 2013. It was indeed observed that the addition of an acetylenic side chain to a regular PAH lowers the peak intensity and broadens the profile of the strong absorption bands that these species typically show at UV wavelengths (the β-bands), where DIBs are not observed (Clayton et al 2003;Gredel et al 2011;Salama et al 2011;Bhatt & Cami 2015).…”

Section: Discussionmentioning

confidence: 99%

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Dissociative Photoionization of Polycyclic Aromatic Hydrocarbon Molecules Carrying an Ethynyl Group

Rouillé

Krasnokutski

Fulvio

et al. 2015

ApJ

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The life cycle of the population of interstellar polycyclic aromatic hydrocarbon (PAH) molecules depends partly on the photostability of the individual species. We have studied the dissociative photoionization of two ethynylsubstituted PAH species, namely, 9-ethynylphenanthrene and 1-ethynylpyrene. Their adiabatic ionization energy and the appearance energy of fragment ions have been measured with the photoelectron photoion coincidence spectroscopy technique. The adiabatic ionization energy has been found at 7.84 ± 0.02 eV for 9-ethynylphenanthrene and at 7.41 ± 0.02 eV for 1-ethynylpyrene. These values are similar to those determined for the corresponding non-substituted PAH molecules phenanthrene and pyrene. The appearance energy of the fragment ion indicative of the loss of a H atom following photoionization is also similar for either ethynyl-substituted PAH molecule and its non-substituted counterpart. The measurements are used to estimate the critical energy for the loss of a H atom by the PAH cations and the stability of ethynyl-substituted PAH molecules upon photoionization. We conclude that these PAH derivatives are as photostable as the non-substituted species in H I regions. If present in the interstellar medium, they may play an important role in the growth of interstellar PAH molecules.

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Section: Introductioncontrasting

confidence: 82%

Section: Discussionmentioning

confidence: 99%

Dissociative Photoionization of Polycyclic Aromatic Hydrocarbon Molecules Carrying an Ethynyl Group

Rouillé

Krasnokutski

Fulvio

et al. 2015

ApJ

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“…We also recorded the IR spectra of these compounds embedded in CsI pellets . Subsequently, we measured the UV/Vis spectrum of Ne matrix‐isolated 9,10‐diethynylanthracene . These studies prompted us to investigate butadiynyl‐ and hexatriynyl‐substituted PAHs by reversed‐phase high‐performance liquid chromatography (RP‐HPLC) for the determination of their experimental retention data.…”

Section: Introductionmentioning

confidence: 99%

“…[7] Subsequently,w em easured the UV/Vis spectrum of Ne matrix-isolated9 ,10-diethynylanthracene. [8] These studies prompted us to investigate butadiynyl-and hexatriynyl-substituted PAHs by reversed-phase high-performance liquid chromatography (RP-HPLC) for the determination of their experimental retention data. Our experimental data are useful for the identification of these compounds in samples analyzed by RP-HPLC and offer the possibility to establishq uantitative structure-retention relationships( QSRRs).…”

Section: Introductionmentioning

confidence: 99%

Quantitative Structure–Retention Relationships for Polycyclic Aromatic Hydrocarbons and their Oligoalkynyl‐Substituted Derivatives

et al. 2017

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Reversed‐phase high‐performance liquid chromatography (RP‐HPLC) has been carried out for a series of unsubstituted polycyclic aromatic hydrocarbons (PAHs) and the corresponding ethynyl, 1,3‐butadiynyl, and 1,3,5‐hexatriynyl derivatives. Theoretical values of the isotropic polarizability and several polarity descriptors have been computed for each compound by using semiempirical models and density functional theory (DFT), with the aim of evaluating linear functions as quantitative structure–retention relationships (QSRRs). The polarity has been described by using either the permanent electric dipole moment, the subpolarity, or a topological electronic index. Three types of partial atomic charges have been used to calculate the subpolarity and a topological index. The choice of the theoretical model, of the polarity descriptor, and of the partial atomic charges is discussed and the resulting QSRRs are compared. Calculating the retention times from the polarizability and the topological electronic index (AM1, PM3, or DFT‐B3LYP/6–31+G(d,p)) gives the best agreement with the experimental values.

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Polyynyl-Substituted PAH Molecules and DIB Carriers

Cited by 2 publications

References 20 publications

Dissociative Photoionization of Polycyclic Aromatic Hydrocarbon Molecules Carrying an Ethynyl Group

Dissociative Photoionization of Polycyclic Aromatic Hydrocarbon Molecules Carrying an Ethynyl Group

Quantitative Structure–Retention Relationships for Polycyclic Aromatic Hydrocarbons and their Oligoalkynyl‐Substituted Derivatives

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