Kinetics of C5H4 isomer + H reactions and incorporation of C5H  (x = 3 – 5) chemistry into a detailed chemical kinetic model

Adewale, Rasheed; Silva, Gabriel da

doi:10.1016/j.combustflame.2020.12.046

Cited by 5 publications

(3 citation statements)

References 43 publications

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“…The C 5 H 5 PES has been previously examined using different computational methods in several studies. − These prior studies were guided by chemical intuition and experimental findings, which were necessary because of the plethora of possible pathways. This manual exploration of the PES provided a good understanding of the intermediates and pathways; however, the automatic exploration could further help to uncover species with relevant roles in the reaction mechanisms.…”

Section: Resultsmentioning

confidence: 99%

“…However, additional species have been found by other studies, such as the four wells identified by Moskaleva and Lin, here tagged as M1 , M2 , M5 , and M7 for the well numbers 1, 2, 5, and 7 given in the original paper. Similarly, species D2 and D4 refer to species presented in the papers by da Silva, , there labeled as numbers 2 and 4, and species tagged H1 , H8 , H11 , H12 , H13 , and H26 refer to species i1, p8, i11, i12, i13, and i26 in He et al Species and channels reported in other studies, such as those by Savee et al or Mao et al, can all be referenced as one of the former three nomenclatures used.…”

Section: Resultsmentioning

confidence: 99%

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Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

et al. 2023

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Automation of rate-coefficient calculations for gas-phase organic species became possible in recent years and has transformed how we explore these complicated systems computationally. Kinetics workflow tools bring rigor and speed and eliminate a large fraction of manual labor and related error sources. In this paper we give an overview of this quickly evolving field and illustrate, through five detailed examples, the capabilities of our own automated tool, KinBot. We bring examples from combustion and atmospheric chemistry of C-, H-, O-, and N-atom-containing species that are relevant to molecular weight growth and autoxidation processes. The examples shed light on the capabilities of automation and also highlight particular challenges associated with the various chemical systems that need to be addressed in future work.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

et al. 2023

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“…Errol Lewars theoretically studied the pyramidane, tetracyclo[2.1.0.0 1,3 0 2,5 ]pentane, a neutral minima isomer in the potential energy surface of C 5 H 4 at the QCISD(T)/6-31G*//MP2(FC)/6-31G* level of theory [47]. Besides the pyramidane in hydrocarbons, few silicon analogues of similar structures have been studied theoretically where stable pyramidal structures had been reported with the bare apical silicon atoms [48][49][50].…”

Section: Introductionmentioning

confidence: 99%

Structure and Bonding Patterns in C5H4 Isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro Molecules

Satpati

Roy

Giri

et al. 2023

Atoms

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We have theoretically investigated nine unusual isomers of the molecular formula C5H4 using coupled cluster (CC) and density functional theory (DFT) methods. These molecules possess non-classical structures consisting of two pyramidanes, three planar tetracoordinate carbon (ptC), and four spiro types of isomers. Both the pyramidanes (tetracyclo-[2.1.0.01,3.02,5]pentane; py-1 and tricyclo-[2.1.0.02,5]pentan-3-ylidene; py-2) are minima on the potential energy surface (PES) of C5H4. Among the three isomers containing ptC, (SP4)-spiro [2.2]pent-1-yne (ptC-2) is a minimum, whereas isomer, (SP4)-spiro [2.2]pent-1,4-diene (ptC-1) is a fourth-order saddle point, and (SP4)-sprio[2.2]pent-1,4-diylidene (ptC-3) is a transition state. The corresponding spiro isomers spiro[2.2]pent-1,4-diene (spiro-1), sprio[2.2]pent-1,4-diylidene (spiro-3) and spiro[2.2]pent-4-en-1-ylidene (spiro-4) are local minima, except spiro[2.2]pent-1-yne (spiro-2), which is a second-order saddle point. All relative energies are calculated with respect to the global minimum (pent-1,3-diyne; 1) at the CCSD(T)/cc-pVTZ level of theory. Quantum chemical calculations have been performed to analyze the bonding and topological configurations for all these nine isomers at the B3LYP/6-311+G(d,p) level of theory for a better understanding of their corresponding electronic structures. ptC-2 was found to be thermodynamically more stable than its corresponding spiro counterpart (spiro-2) and possesses a high dipole moment (μ = 4.64 D). The stability of the ptC structures with their higher spin states has been discussed.

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C7 reaction mechanism and its self-imitation in the kinetic modeling of PAH formation

Jin

Farooq

2023

Combustion and Flame

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Kinetics of C5H4 isomer + H reactions and incorporation of C5H (x = 3 – 5) chemistry into a detailed chemical kinetic model

Cited by 5 publications

References 43 publications

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

Structure and Bonding Patterns in C5H4 Isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro Molecules

C7 reaction mechanism and its self-imitation in the kinetic modeling of PAH formation

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