Infrared photodissociation spectroscopic and theoretical study of the HC2<i>n</i>O+ (<i>n</i>=3−6) cations

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

doi:10.1063/1674-0068/cjcp1811254

Cited by 4 publications

(1 citation statement)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Indeed, the CO group imposes a considerable constraint on the photostability of oxygenated carbocations in the ISM compared to hydrocarbons, Chen et al (2018) with cumulenic-type structures such as H 2 C 2𝑛+1 O + and OC 2𝑛+1 O + (with 𝑛 = 2, 3, ...) being more stable than polyynic-type structures (Hardy et al 2016). Combined experimental studies of infrared (IR) photodissociation spectroscopy and theoretical modelling (Jin et al 2017;Li et al 2019) have shown that HC 2𝑛+1 O + and HC 2𝑛 O + (𝑛 = 3 − 6) possess a polyyne-like carbon chain structure with closed-shell singlet ground states and cumulene-like carbon chain structures with triplet ground states, respectively. Additionally, these studies have provided a preparative method of gaseous oxygenated carbon chains using laser vaporization of a graphite target in expansion of helium seeded with a mixture of CO, H 2 , and C 2 H 2 .…”

Section: Introductionmentioning

confidence: 99%

On the possible contribution of cationic oxygenated carbon chains CnO+, HCnO+, and OCnO+ (n = 4–9) to the diffuse interstellar bands

Jacovella

Buntine

Cotter

et al. 2022

Monthly Notices of the Royal Astronomical Society

View full text Add to dashboard Cite

Only 4 of the diffuse interstellar bands (DIBs) are currently accounted for, ascribed to electronic transitions of C$_{60}^+$. Investigations into carriers of other DIBs historically focus on charged and neutral hydrocarbons, and little information is available regarding oxygenated carbon and hydrocarbon species that result from the two most abundant heavy elements in the interstellar medium, C and O. In this study, we assess whether CnO+, HCnO+, and OCnO+ (n = 4 − 9) cations are viable candidates to account for DIBs using both density-functional theory (DFT) and coupled cluster single-double and perturbative triple theory, CCSD(T). For these species, the linear structures are the most stable isomers with the lowest dissociation threshold corresponding to CO loss. Optical absorptions of the oxygenated carbon chain cations are characterized by calculated vertical excitation wavelengths and their corresponding oscillator strengths using the equation-of-motion CCSD (EOM-CCSD) method. Aside from HC4O+ and HC2n + 1O+, all of the species considered in this study have calculated electronic transitions that lie in the visible or near-infrared spectral regions. Minimal column densities necessary for these cations to account for DIBs have been estimated. Based on present results and the known column densities for neutral oxygenated carbon chains in TMC-1, the growth rate of charged O-bearing carbon chains via ion-neutral reaction mechanisms is judged to be too low to form a sufficient population to give rise to DIBs.

show abstract

Section: Introductionmentioning

confidence: 99%

On the possible contribution of cationic oxygenated carbon chains CnO+, HCnO+, and OCnO+ (n = 4–9) to the diffuse interstellar bands

Jacovella

Buntine

Cotter

et al. 2022

Monthly Notices of the Royal Astronomical Society

View full text Add to dashboard Cite

show abstract

Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study

Zhang

Shi

2022

Chinese Journal of Chemical Physics

View full text Add to dashboard Cite

Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives. In this work, we conducted a computational study of two competitive mechanisms in which the carbon atom of acetylene or carbon monoxide attacked and inserted from two different directions of the six-membered ring reactant to clarify the principle characteristics of this transformation. The calculation results reveal that: (i) the insertion process of alkyne or carbon monoxide is the key step of the reaction; (ii) for the (5+2) cycloaddition reaction of acetylene, higher energy is required to break the Rh−O bond of the reactant, and the reaction tends to complete the insertion from the side of the Rh−C bond; (iii) for the (5+1) cycloaddition of carbon monoxide, both reaction paths have lower activation free energy, and the two will generate a competition mechanism.

show abstract

Descendant of the X-ogen carrier and a ‘mass of 69’: infrared action spectroscopic detection of HC ₃ O ⁺ and HC ₃ S ⁺

et al. 2020

View full text Add to dashboard Cite

The carbon chain ions HC 3 O + and HC 3 S + -longer variants of the famous 'X-ogen' 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 460 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 wavenumbers compare very favourably with results from high-level anharmonic force field calculations performed here at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations, CCSD(T). As the action scheme employed here probes the Ne-tagged weakly bound variants, Ne-HC 3 O + and Ne-HC 3 S + , 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.

show abstract

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

Cited by 4 publications

References 49 publications

On the possible contribution of cationic oxygenated carbon chains CnO+, HCnO+, and OCnO+ (n = 4–9) to the diffuse interstellar bands

On the possible contribution of cationic oxygenated carbon chains CnO+, HCnO+, and OCnO+ (n = 4–9) to the diffuse interstellar bands

Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study

Descendant of the X-ogen carrier and a ‘mass of 69’: infrared action spectroscopic detection of HC ₃ O ⁺ and HC ₃ S ⁺

Contact Info

Product

Resources

About

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

Cited by 4 publications

References 49 publications

On the possible contribution of cationic oxygenated carbon chains CnO+, HCnO+, and OCnO+ (n = 4–9) to the diffuse interstellar bands

On the possible contribution of cationic oxygenated carbon chains CnO+, HCnO+, and OCnO+ (n = 4–9) to the diffuse interstellar bands

Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study

Descendant of the X-ogen carrier and a ‘mass of 69’: infrared action spectroscopic detection of HC 3 O + and HC 3 S +

Contact Info

Product

Resources

About

Descendant of the X-ogen carrier and a ‘mass of 69’: infrared action spectroscopic detection of HC ₃ O ⁺ and HC ₃ S ⁺