Mechanism of $\mathrm{E}$-bridge formation by various $\mathrm{PAH}$ molecules: A theoretical study

Savchenkova, Anna S.; Semenikhin, Alexander S.; Chechet, Ivan V.; Matveev, Sergey G.; Frenklach, Michael; Morozov, Alexander N.; Mebel, Alexander M.

doi:10.1016/j.cplett.2022.139637

Mechanism of $$\mathrm{E}$$-bridge formation by various $$\mathrm{PAH}$$ molecules: A theoretical study

Journal Article · Mon Apr 18 04:00:00 EDT 2022 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2022.139637· OSTI ID:1977052

Savchenkova, Anna S. ^[1]; Semenikhin, Alexander S. ^[2]; Chechet, Ivan V. ^[2]; Matveev, Sergey G. ^[2]; Frenklach, Michael ^[3]; Morozov, Alexander N. ^[4]; Mebel, Alexander M. ^[5]

Samara National Research University, Samara (Russia); OSTI
Samara National Research University, Samara (Russia)
University of California, Berkeley, CA (United States)
Florida International University (FIU), Miami, FL (United States)
Samara National Research University, Samara (Russia); Florida International University (FIU), Miami, FL (United States)

Potential energy surfaces (PES) for dimerization of acepyrene-pyrene, aceanthracene-anthracene, and acenaphthalene-naphthalene were computed by the G3(MP2,CC) and ONIOM2(G3(MP2,CC):B3LYP/6-31G(d)) methods. Close agreement of relative energies of corresponding species along reaction paths for different reactions was found suggesting that the PES for E-bridge formation depends weakly on the number of rings in the interacting monomers. Our results indicate that the reaction rate is controlled by the dynamics of the initial collision, which may depend on the monomer size. The ONIOM approach is proposed as an accurate tool for calculations of PES in large PAH systems being more reliable than various DFT methods.

View Accepted Manuscript (DOE)

Research Organization:: Florida International University (FIU), Miami, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Russian Science Foundation

Grant/Contract Number:: FG02-04ER15570

OSTI ID:: 1977052

Alternate ID(s):: OSTI ID: 1960624

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 799; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (31)

Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Optimization of parameters for semiempirical methods I. Method Stewart, James J. P. Journal of Computational Chemistry, Vol. 10, Issue 2 https://doi.org/10.1002/jcc.540100208	journal	March 1989
Detailed Mechanism and Modeling of Soot Particle Formation Frenklach, Michael; Wang, Hai Springer Series in Chemical Physics, Vol. 59 https://doi.org/10.1007/978-3-642-85167-4_10	book	January 1994
Gaussian-3 theory using coupled cluster energies Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. Chemical Physics Letters, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)01126-4	journal	November 1999
Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons Appel, Jörg; Bockhorn, Henning; Frenklach, Michael Combustion and Flame, Vol. 121, Issue 1-2 https://doi.org/10.1016/S0010-2180(99)00135-2	journal	April 2000
Detailed modeling of soot particle nucleation and growth Frenklach, Michael; Wang, Hai Symposium (International) on Combustion, Vol. 23, Issue 1 https://doi.org/10.1016/S0082-0784(06)80426-1	journal	January 1991
Nucleation of soot: Molecular dynamics simulations of pyrene dimerization Schuetz, Charles A.; Frenklach, Michael Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80281-4	journal	January 2002
Modelling soot formation in a benchmark ethylene stagnation flame with a new detailed population balance model Hou, Dingyu; Lindberg, Casper S.; Manuputty, Manoel Y. Combustion and Flame, Vol. 203 https://doi.org/10.1016/j.combustflame.2019.01.035	journal	May 2019
Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed Ao, Chengcheng; Ruan, Shanshan; He, Wei Fuel, Vol. 301 https://doi.org/10.1016/j.fuel.2021.121052	journal	October 2021
Formation of nascent soot and other condensed-phase materials in flames Wang, Hai Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.09.009	journal	January 2011
Thermodynamics of poly-aromatic hydrocarbon clustering and the effects of substituted aliphatic chains Elvati, Paolo; Violi, Angela Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.07.030	journal	January 2013
Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation Chakraborty, Debdutta; Lischka, Hans; Hase, William L. The Journal of Physical Chemistry A, Vol. 124, Issue 43 https://doi.org/10.1021/acs.jpca.0c06677	journal	October 2020
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria Menon, Angiras; Martin, Jacob W.; Akroyd, Jethro The Journal of Physical Chemistry A, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpca.0c07811	journal	November 2020
The Role of Methylaryl Radicals in the Growth of Polycyclic Aromatic Hydrocarbons: The Formation of Five-Membered Rings Galimova, Galiya R.; Medvedkov, Iakov A.; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 126, Issue 7 https://doi.org/10.1021/acs.jpca.2c00060	journal	February 2022
Density Functionals with Broad Applicability in Chemistry Zhao, Yan; Truhlar, Donald G. Accounts of Chemical Research, Vol. 41, Issue 2 https://doi.org/10.1021/ar700111a	journal	February 2008
The ONIOM Method and Its Applications Chung, Lung Wa; Sameera, W. M. C.; Ramozzi, Romain Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr5004419	journal	April 2015
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Goerigk, Lars; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 7, Issue 2 https://doi.org/10.1021/ct100466k	journal	December 2010
π-Diradical Aromatic Soot Precursors in Flames Martin, Jacob W.; Pascazio, Laura; Menon, Angiras Journal of the American Chemical Society, Vol. 143, Issue 31 https://doi.org/10.1021/jacs.1c05030	journal	August 2021
Exploring the Role of PAHs in the Formation of Soot: Pyrene Dimerization Sabbah, Hassan; Biennier, Ludovic; Klippenstein, Stephen J. The Journal of Physical Chemistry Letters, Vol. 1, Issue 19 https://doi.org/10.1021/jz101033t	journal	September 2010
Aggregation enhancement of coronene molecules by seeding with alkali-metal ions Bartolomei, M.; Pirani, F.; Marques, J. M. C. Physical Chemistry Chemical Physics, Vol. 21, Issue 29 https://doi.org/10.1039/C9CP02658D	journal	January 2019
On the mechanism of soot nucleation Frenklach, Michael; Mebel, Alexander M. Physical Chemistry Chemical Physics, Vol. 22, Issue 9 https://doi.org/10.1039/D0CP00116C	journal	January 2020
On the mechanism of soot nucleation. II. E-bridge formation at the PAH bay Semenikhin, Alexander S.; Savchenkova, Anna S.; Chechet, Ivan V. Physical Chemistry Chemical Physics, Vol. 22, Issue 30 https://doi.org/10.1039/D0CP02554B	journal	January 2020
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Semiempirical hybrid density functional with perturbative second-order correlation Grimme, Stefan The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148954	journal	January 2006
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Gaussian-3 theory using reduced Mo/ller-Plesset order Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan The Journal of Chemical Physics, Vol. 110, Issue 10 https://doi.org/10.1063/1.478385	journal	March 1999
Gaussian-3 theory using density functional geometries and zero-point energies Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C. The Journal of Chemical Physics, Vol. 110, Issue 16 https://doi.org/10.1063/1.478676	journal	April 1999
Natural triple excitations in local coupled cluster calculations with pair natural orbitals Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas The Journal of Chemical Physics, Vol. 139, Issue 13 https://doi.org/10.1063/1.4821834	journal	October 2013
The ORCA quantum chemistry program package Neese, Frank; Wennmohs, Frank; Becker, Ute The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0004608	journal	June 2020
Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics Bowal, Kimberly; Martin, Jacob W.; Misquitta, Alston J. Combustion Science and Technology, Vol. 191, Issue 5-6 https://doi.org/10.1080/00102202.2019.1565496	journal	January 2019
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ONIOM method
dimerization mechanism
e-bridge formation
polycyclic aromatic hydrocarbons
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Mechanism of $$\mathrm{E}$$-bridge formation by various $$\mathrm{PAH}$$ molecules: A theoretical study

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