Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association

Morozov, Alexander N.; Mebel, Alexander M.

doi:10.1039/d0cp00306a

Title: Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association

Abstract

Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G** level of theory for the closed-shell singlet species and at the triplet–singlet gap CASPT2/cc-pVTZ-CCSD(T)-F12/cc-pVTZ-f12//CASSCF/cc-pVTZ level of theory for the diradical species. High-pressure limit rate constants for the barrierless channels were evaluated with variable reaction coordinate transition state theory (VRC-TST). Rice–Ramsperger–Kassel–Marcus Master Equation (RRKM-ME) calculations have been performed to assess temperature- and pressure-dependent phenomenological rate constants and product branching ratios. Here, the entrance channels of the radical association reaction produce 3-phenyl-1-propyne and phenylallene which can further dissociate/isomerize into a variety of unimolecular and bimolecular products. Theoretical evidence is presented that, at combustion relevant conditions, the phenyl + propargyl recombination provides a feasible mechanism for the addition of a second five-member ring to the first six-member aromatic ring producing the prototype two-ring species indene and indenyl. Rate expressions for all important reaction channels in a broad range of temperatures and pressures have been generated for kinetic modeling.

Authors:

Morozov, Alexander N. ^[1];

^[1]

Florida International Univ., Miami, FL (United States)

Publication Date:: Mon Mar 09 00:00:00 EDT 2020

Research Org.:: Florida International Univ. (FIU), Miami, FL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1766438

Alternate Identifier(s):: OSTI ID: 1605038

Grant/Contract Number:: FG02-04ER15570

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 22; Journal Issue: 13; 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


                    Morozov, Alexander N., and Mebel, Alexander M. Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association.  United States: N. p., 2020. 
Web.  doi:10.1039/d0cp00306a.

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                    Morozov, Alexander N., & Mebel, Alexander M. Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association.  United States.  https://doi.org/10.1039/d0cp00306a

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                    Morozov, Alexander N., and Mebel, Alexander M. Mon .  
"Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association".  United States.  https://doi.org/10.1039/d0cp00306a.  https://www.osti.gov/servlets/purl/1766438.

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@article{osti_1766438,

  title        = {Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association},

  author       = {Morozov, Alexander N. and Mebel, Alexander M.},

  abstractNote = {Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G** level of theory for the closed-shell singlet species and at the triplet–singlet gap CASPT2/cc-pVTZ-CCSD(T)-F12/cc-pVTZ-f12//CASSCF/cc-pVTZ level of theory for the diradical species. High-pressure limit rate constants for the barrierless channels were evaluated with variable reaction coordinate transition state theory (VRC-TST). Rice–Ramsperger–Kassel–Marcus Master Equation (RRKM-ME) calculations have been performed to assess temperature- and pressure-dependent phenomenological rate constants and product branching ratios. Here, the entrance channels of the radical association reaction produce 3-phenyl-1-propyne and phenylallene which can further dissociate/isomerize into a variety of unimolecular and bimolecular products. Theoretical evidence is presented that, at combustion relevant conditions, the phenyl + propargyl recombination provides a feasible mechanism for the addition of a second five-member ring to the first six-member aromatic ring producing the prototype two-ring species indene and indenyl. Rate expressions for all important reaction channels in a broad range of temperatures and pressures have been generated for kinetic modeling.},

  doi          = {10.1039/d0cp00306a},

  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  number       = 13,

  volume       = 22,

  place        = {United States},

  year         = {Mon Mar 09 00:00:00 EDT 2020},

  month        = {Mon Mar 09 00:00:00 EDT 2020}

}

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Title: Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association

Abstract

Citation Formats

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Simplified CCSD(T)-F12 methods: Theory and benchmarks journal, February 2009

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Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients journal, August 2011

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Molpro: a general-purpose quantum chemistry program package: Molpro journal, July 2011

A simple and efficient CCSD(T)-F12 approximation journal, December 2007

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journal, January 2018

Theory of thermal unimolecular reactions at low pressures. I. Solutions of the master equation
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journal, June 2018

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journal, April 2000

Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier
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journal, July 2011

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journal, December 2007

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Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5
journal, January 2007

Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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Basis set convergence in second-row compounds. The importance of core polarization functions
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The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
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