Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2–5) cations

Jin, Jiaye; Li, Wei; Wang, Guanjun; Zhou, Mingfei

doi:10.1063/1.4984084

Cited by 6 publications

(2 citation statements)

References 63 publications

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“…As the most common nucleation species for atmospheric aerosols, sulfuric acid dominantly contributes to the formation of critical nucleus. − In the gas phase, sulfuric acid is mainly derived from the reaction of sulfur oxide and OH radicals produced by the UV photolysis of water vapor. , Then, it can be easily converted into the condense phase in the presence of water because of its strong hygroscopicity. , However, it is unexpected but true that the binary homogeneous nucleation of sulfuric acid and water is difficult to be observed unless both substances are supersaturated in vapor. ,− Thus, a number of other molecules with low volatility, such as ammonia, amines, and iodide molecules, have been suggested to be involved in the related particle formation. ,,− …”

Section: Introductionmentioning

confidence: 99%

Determinant Factor for Thermodynamic Stability of Sulfuric Acid–Amine Complexes

et al. 2020

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Atmospheric amines are thought to play significant roles in the nucleation of sulfuric acid-mediated aerosol particles. Their enhancing effects on the stabilization of the related complexes have formerly been correlated with the amine base strength, but there are a few exceptions reported. In this work, the influence of seven alkylamines on the thermodynamic stability of sulfuric acid–amine complexes has been theoretically investigated, e.g., ethylamine, propylamine, isopropylamine, tert-butylamine, dimethylamine, ethylmethylamine, and trimethylamine. For all primary and secondary amine-mediated complexes, a dual hydrogen bond configuration is generally suggested in the most stable isomer. The stabilization of this special structure predicted by the electrostatic potential distribution on the molecular surface of amines exactly agrees with the base strength sequence, providing crucial evidence for the previous deduction of correlation between the base strength and the enhancing effect. Meanwhile, the considerable van der Waals interactions are found between the free hydroxyl of sulfuric acid and the β-methyl group of amine, resulting in the extra stability for sulfuric acid–dimethylamine and sulfuric acid–ethylmethylamine complexes. Therefore, the electrostatic potential distribution of amines is the essential determinant factor for the thermodynamic stability of the relevant complexes. Our conclusions provide new insight into a way to evaluate the enhancing abilities of amines in aerosol particle nucleation.

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Section: Introductionmentioning

confidence: 99%

Determinant Factor for Thermodynamic Stability of Sulfuric Acid–Amine Complexes

et al. 2020

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“…An electronic spectrum of HC 7 O + in the gas-phase and trapped in an inert gas matrix has also been obtained [25]. Very recently, IR photodissociation spectra of HC n O + −CO complexes (n = 5−12) have been reported in the 1600 to 3500 cm -1 region [26,27].…”

Section: Introductionmentioning

confidence: 99%

Descendant of the X-ogen carrier and a "mass of 69": Infrared action spectroscopic detection of HC$_3$O$^+$ and HC$_3$S$^+$

Thorwirth,

Harding,

Asvany

et al. 2020

Preprint

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The carbon chain ions HC3O + and HC3S + -longer variants of the famous "Xogen" line carrier HCO + -have been observed for the first time using two cryogenic 22-pole ion trap apparatus (FELion, Coltrap) and two different light sources: the Free Electron Laser for Infrared eXperiments (FELIX), which was operated between 500 and 2500 cm −1 , and an optical parametric oscillator operating near 3200 cm −1 ; signals from both experiments were detected by infrared predissociation action spectroscopy. The majority of vibrational fundamentals were observed for both ions and their vibrational wavenumbers compare very favorably with results from high-level anharmonic force field calculations performed here at the coupled-cluster level of theory. As the action spectroscopic scheme probes the Ne-tagged weakly bound variants, Ne−HC3O + and Ne−HC3S + , corresponding calculations of these systems were also performed. Differences in the structures and molecular force fields between the bare ions and their Ne-tagged complexes are found to be very small.

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Infrared photodissociation spectroscopic and theoretical study of the HC2nO+ (n=3−6) cations

Jin

et al. 2019

Chinese Journal of Chemical Physics

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The carbon chain cations, HC2nO+ (n=3−6) are produced via a pulsed laser vaporization supersonic expansion ion source in the gas phase. Their infrared spectra are measured via mass-selected infrared photodissociation spectroscopy of the CO “tagged” [HC2nO·CO]+ cation complexes in 1600–3500 cm−1 frequency range. The geometric and electronic structures of the [HC2nO·CO]+ complexes and the core HC2nO+ (n=3−6) cations are determined with the aid of density functional theory calculations. These HC2nO+(n=3−6) ions are identified to be linear carbon chain derivatives terminally capped by hydrogen and oxygen. The triplet ground states are 10−15 kcal/mol lower in energy than the singlet states, indicating cumulene-like carbon chain structures.

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Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2–5) cations

Cited by 6 publications

References 63 publications

Determinant Factor for Thermodynamic Stability of Sulfuric Acid–Amine Complexes

Determinant Factor for Thermodynamic Stability of Sulfuric Acid–Amine Complexes

Descendant of the X-ogen carrier and a "mass of 69": Infrared action spectroscopic detection of HC$_3$O$^+$ and HC$_3$S$^+$

Infrared photodissociation spectroscopic and theoretical study of the HC2nO+ (n=3−6) cations

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