Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A')
Abstract
The gas-phase bimolecular reaction of the methylidyne (CH; X2Π) radical with vinylacetylene (H2CCHCCH; X1A') was conducted at a collision energy of 20.3 kJ mol–1 under single collision conditions exploiting the crossed molecular beam experimental results merged with ab initio electronic structure calculations and ab initio molecular dynamics (AIMD) simulations. The laboratory data reveal that the bimolecular reaction proceeds barrierlessly via indirect scattering dynamics through long-lived C5H5 reaction intermediate(s) ultimately dissociating to C5H4 isomers along with atomic hydrogen with the latter predominantly originating from the vinylacetylene reactant as confirmed by the isotopic substitution experiments in the D1-methylidyne–vinylacetylene reaction. Combined with ab initio calculations of the potential energy surface (PES) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, the experimental determined reaction energy of –146 ± 26 kJ mol–1 along with the distribution minimum of T(θ) at 90° and isotopic substitution experiments suggest ethynylallene (p1; ΔrG = –230 ± 4 kJ mol–1) as the dominant product. The ethynylallene (p1) may be formed with extensive rovibrational excitation, which would result in a lower maximum translational energy. Further, AIMD simulations reveal that the reaction dynamics leads to p1 (ethynylallene, 75%) plus atomic hydrogen with the dominant initial complex being i1 formed by methylidyne radical addition to themore »
- Authors:
-
[1];
[1];
[2];
[1]
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Florida International Univ. (FIU), Miami, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1903423
- Alternate Identifier(s):
- OSTI ID: 1895174
- Grant/Contract Number:
- FG02-03ER15411; FG02-04ER15570
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 24; Journal Issue: 43; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
He, Chao, Yang, Zhenghai, Doddipatla, Srinivas, Thomas, Aaron M., Kaiser, Ralf I., Galimova, Galiya R., Mebel, Alexander M., Fujioka, Kazuumi, and Sun, Rui. Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A'). United States: N. p., 2022.
Web. doi:10.1039/d2cp04081f.
He, Chao, Yang, Zhenghai, Doddipatla, Srinivas, Thomas, Aaron M., Kaiser, Ralf I., Galimova, Galiya R., Mebel, Alexander M., Fujioka, Kazuumi, & Sun, Rui. Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A'). United States. https://doi.org/10.1039/d2cp04081f
He, Chao, Yang, Zhenghai, Doddipatla, Srinivas, Thomas, Aaron M., Kaiser, Ralf I., Galimova, Galiya R., Mebel, Alexander M., Fujioka, Kazuumi, and Sun, Rui. Thu .
"Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A')". United States. https://doi.org/10.1039/d2cp04081f. https://www.osti.gov/servlets/purl/1903423.
@article{osti_1903423,
title = {Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A')},
author = {He, Chao and Yang, Zhenghai and Doddipatla, Srinivas and Thomas, Aaron M. and Kaiser, Ralf I. and Galimova, Galiya R. and Mebel, Alexander M. and Fujioka, Kazuumi and Sun, Rui},
abstractNote = {The gas-phase bimolecular reaction of the methylidyne (CH; X2Π) radical with vinylacetylene (H2CCHCCH; X1A') was conducted at a collision energy of 20.3 kJ mol–1 under single collision conditions exploiting the crossed molecular beam experimental results merged with ab initio electronic structure calculations and ab initio molecular dynamics (AIMD) simulations. The laboratory data reveal that the bimolecular reaction proceeds barrierlessly via indirect scattering dynamics through long-lived C5H5 reaction intermediate(s) ultimately dissociating to C5H4 isomers along with atomic hydrogen with the latter predominantly originating from the vinylacetylene reactant as confirmed by the isotopic substitution experiments in the D1-methylidyne–vinylacetylene reaction. Combined with ab initio calculations of the potential energy surface (PES) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, the experimental determined reaction energy of –146 ± 26 kJ mol–1 along with the distribution minimum of T(θ) at 90° and isotopic substitution experiments suggest ethynylallene (p1; ΔrG = –230 ± 4 kJ mol–1) as the dominant product. The ethynylallene (p1) may be formed with extensive rovibrational excitation, which would result in a lower maximum translational energy. Further, AIMD simulations reveal that the reaction dynamics leads to p1 (ethynylallene, 75%) plus atomic hydrogen with the dominant initial complex being i1 formed by methylidyne radical addition to the double C[double bond, length as m-dash]C bond in vinylacetylene. Altogether, combining the crossed molecular beam experimental results with ab initio electronic structure calculations and ab initio molecular dynamics (AIMD) simulations, ethynylallene (p1) is expected to represent the dominant product in the reaction of the methylidyne (CH; X2Π) radical with vinylacetylene (H2CCHCCH; X1A').},
doi = {10.1039/d2cp04081f},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 43,
volume = 24,
place = {United States},
year = {Thu Oct 20 00:00:00 EDT 2022},
month = {Thu Oct 20 00:00:00 EDT 2022}
}
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