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Volumn 133, Issue 18, 2010, Pages

Growth of polyaromatic molecules via ion-molecule reactions: An experimental and theoretical mechanistic study

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE CROSS SECTIONS; BUILDING BLOCKES; C-C COUPLING REACTIONS; CENTER OF MASS; COLLISION ENERGIES; COVALENTLY BOUND; CROSS SECTION; CROSS-SECTION VALUES; ELECTRON IMPACT; ELECTROPHILES; ELECTROPHILIC ADDITIONS; EXOTHERMICITY; HYDROCARBON GROWTH; ION-MOLECULE REACTION; IONIC PRODUCTS; IONIZED GAS; ISOTOPIC LABELING; MECHANISTIC STUDIES; METHYL RADICAL; NEUTRAL FRAGMENTS; PHENYL RINGS; PHENYLNAPHTHALENE; POLYAROMATIC MOLECULES; POLYCYCLIC AROMATICS; PROTONATED; RADICAL CATIONS; RATE CONSTANT K; RING OPENING; SINGLE-COLLISION; THEORETICAL APPROACH; THEORETICAL INVESTIGATIONS; THEORETICAL RESULT; UNIMOLECULAR;

EID: 78449306549     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3505553     Document Type: Article
Times cited : (18)

References (37)
  • 3
    • 0024099404 scopus 로고
    • Chemiionization and ion-molecule reactions in fuel-rich acetylene flames
    • DOI 10.1016/0010-2180(88)90084-3
    • A. N. Eraslan and R. C. Brown, Combust. Flame CBFMAO 0010-2180 74, 19 (1988). 10.1016/0010-2180(88)90084-3 (Pubitemid 18663400)
    • (1988) Combustion and Flame , vol.74 , Issue.1 , pp. 19-37
    • Eraslan Ahmet, N.1    Brown Robert, C.2
  • 5
    • 1942454424 scopus 로고    scopus 로고
    • Positive and negative ion measurements in jet aircraft engine exhaust: Concentrations, sizes and implications for aerosol formation
    • DOI 10.1016/j.atmosenv.2004.02.028, PII S1352231004001839
    • H. Haverkamp, S. Wilhelm, A. Sorokin, and F. Arnold, Atmos. Environ. AENVEQ 1352-2310 38, 2879 (2004). 10.1016/j.atmosenv.2004.02.028 (Pubitemid 38692315)
    • (2004) Atmospheric Environment , vol.38 , Issue.18 , pp. 2879-2884
    • Haverkamp, H.1    Wilhelm, S.2    Sorokin, A.3    Arnold, F.4
  • 7
    • 33749160803 scopus 로고    scopus 로고
    • Polymerization of ionized acetylene clusters into covalent bonded ions: Evidence for the formation of benzene radical cation
    • DOI 10.1021/ja064405g
    • P. O. Momoh, S. A. Abrash, R. Mabourki, and M. S. El-Shall, J. Am. Chem. Soc. JACSAT 0002-7863 128, 12408 (2006). 10.1021/ja064405g (Pubitemid 44476618)
    • (2006) Journal of the American Chemical Society , vol.128 , Issue.38 , pp. 12408-12409
    • Momoh, P.O.1    Abrash, S.A.2    Mabrouki, R.3    El-Shall, M.S.4
  • 15
    • 77950046785 scopus 로고    scopus 로고
    • ICRSA5 0019-1035,. 10.1016/j.icarus.2009.11.002
    • M. L. Delitsky and C. P. McKay, Icarus ICRSA5 0019-1035 207, 477 (2010). 10.1016/j.icarus.2009.11.002
    • (2010) Icarus , vol.207 , pp. 477
    • Delitsky, M.L.1    McKay, C.P.2
  • 21
    • 0000582695 scopus 로고
    • Chem. Phys. Lett. CHPLBC 0009-2614, () 10.1016/0009-2614(92)85009-Y;, in, edited by I. G. Csizsmadia and R. Daudel (Reidel, Dordrecht, 1981), 129-159;, J. Chem. Phys. JCPSA6 0021-9606 77, 3676 (1982) 10.1063/1.444270;, J. Chem. Phys. JCPSA6 0021-9606 80, 1976 (1984) 10.1063/1.446960;, J. Comput. Chem. JCCHDD 0192-8651 3, 214 (1982). 10.1002/jcc.540030212
    • J. A. Pople, P. M. W. Gill, and B. G. Johnson, Chem. Phys. Lett. CHPLBC 0009-2614 199, 557 (1992) 10.1016/0009-2614(92)85009-Y; H. B. Schlegel, in Computational Theoretical Organic Chemistry, edited by, I. G. Csizsmadia, and, R. Daudel, (Reidel, Dordrecht, 1981), pp. 129-159; H. B. Schlegel, J. Chem. Phys. JCPSA6 0021-9606 77, 3676 (1982) 10.1063/1.444270; H. B. Schlegel, J. S. Binkley, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 80, 1976 (1984) 10.1063/1.446960; H. B. Schlegel, J. Comput. Chem. JCCHDD 0192-8651 3, 214 (1982). 10.1002/jcc.540030212
    • (1992) Computational Theoretical Organic Chemistry , vol.199 , pp. 557
    • Pople, J.A.1    Gill, P.M.W.2    Johnson, B.G.3    Schlegel, H.B.4    Schlegel, H.B.5    Schlegel, H.B.6    Binkley, J.S.7    Pople, J.A.8    Schlegel, H.B.9
  • 23
    • 43049141516 scopus 로고    scopus 로고
    • TCACFW 1432-881X, () 10.1007/s00214-007-0310-x;, Acc. Chem. Res. ACHRE4 0001-4842 41, 157 (2008) 10.1021/ar700111a;, J. Phys. Chem. A JPCAFH 1089-5639 112, 1095 (2008) 10.1021/jp7109127;, J. Chem. Theory Comput. JCTCCE 1549-9618 4, 1849 (2008). 10.1021/ct800246v
    • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. TCACFW 1432-881X 120, 215 (2008) 10.1007/s00214-007-0310-x; Y. Zhao and D. G. Truhlar, Acc. Chem. Res. ACHRE4 0001-4842 41, 157 (2008) 10.1021/ar700111a; Y. Zhao and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 112, 1095 (2008) 10.1021/jp7109127; Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. JCTCCE 1549-9618 4, 1849 (2008). 10.1021/ct800246v
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215
    • Zhao, Y.1    Truhlar, D.G.2    Zhao, Y.3    Truhlar, D.G.4    Zhao, Y.5    Truhlar, D.G.6    Zhao, Y.7    Truhlar, D.G.8
  • 24
    • 3843146349 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.464303
    • E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 98, 1358 (1993). 10.1063/1.464303
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358
    • Woon, E.1    Dunning, Jr.T.H.2
  • 27
    • 0000828417 scopus 로고
    • CHREAY 0009-2665,. 10.1021/cr00015a009
    • P. Tosi, Chem. Rev. CHREAY 0009-2665 92, 1667 (1992). 10.1021/cr00015a009
    • (1992) Chem. Rev. , vol.92 , pp. 1667
    • Tosi, P.1
  • 29
    • 0030023520 scopus 로고    scopus 로고
    • Ion-molecule reactions studied by nuclear decay technique. Tritiated naphthylium ions
    • DOI 10.1016/0969-806X(95)00148-Q
    • Y. Keheyan and R. Bassanelli, Radiat. Phys. Chem. RPCHDM 0969-806X 47, 465 (1996). 10.1016/0969-806X(95)00148-Q (Pubitemid 26017120)
    • (1996) Radiation Physics and Chemistry , vol.47 , Issue.3 , pp. 465-468
    • Keheyan, Y.1    Bassanelli, R.2
  • 31
    • 78449276536 scopus 로고    scopus 로고
    • We can report that in Ref. the reverse ordering was found: "calculations at the B3LYP/6-311G(d,p) in vacuo give the triplet as the most stable structure, with the singlet lying only 1.1 kcal mol-1 higher in energy."
    • We can report that in Ref. the reverse ordering was found: "calculations at the B3LYP/6-311G(d,p) in vacuo give the triplet as the most stable structure, with the singlet lying only 1.1 kcal mol-1 higher in energy."
  • 32
    • 78449309571 scopus 로고    scopus 로고
    • We report here some cc-pvTZ energy differences. Starting from naphthylium in the triplet state, 1 is at -28.3 kcal mol-1 and the barrier for H migration (1-2) is +6.3 kcal mol-1 above the reactants. The C-C bond formation (2-3) from 2 (-32.9 kcal mol-1) is located at +7.9 kcal mol-1 and leads to the intermediate 3 (-2.5 kcal mol-1 with respect to the reactants). Both H migrations form 3 (3-4a and 3-4) have energy barriers above the reactants: +25.6 and +13.8 kcal mol-1, respectively
    • We report here some cc-pvTZ energy differences. Starting from naphthylium in the triplet state, 1 is at -28.3 kcal mol-1 and the barrier for H migration (1-2) is +6.3 kcal mol-1 above the reactants. The C-C bond formation (2-3) from 2 (-32.9 kcal mol-1) is located at +7.9 kcal mol-1 and leads to the intermediate 3 (-2.5 kcal mol-1 with respect to the reactants). Both H migrations form 3 (3-4a and 3-4) have energy barriers above the reactants: +25.6 and +13.8 kcal mol-1, respectively.
  • 33
    • 78449287294 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-133-071040 for M06-2X/cc-pvTZ optimized structures (cartesian coordinates) of reactants, products, transition structures, and intermediates, and their M06-2X/CBS//M06-2X/cc-pvTZ energies
    • See supplementary material at http://dx.doi.org/10.1063/1.3505553 E-JCPSA6-133-071040 for M06-2X/cc-pvTZ optimized structures (cartesian coordinates) of reactants, products, transition structures, and intermediates, and their M06-2X/CBS//M06-2X/cc-pvTZ energies.
  • 34
    • 78449288747 scopus 로고    scopus 로고
    • Such losses can take place from a large number of structures. Just as an example, we report that H loss from any of the 1- 1IV isomers depicted in Scheme leads to a dissociation limit located at -9.6 kcal mol-1 with respect to the reagents. In accord with the experimental data (Table), it appears to be in competition with methyl loss
    • Such losses can take place from a large number of structures. Just as an example, we report that H loss from any of the 1- 1IV isomers depicted in Scheme leads to a dissociation limit located at -9.6 kcal mol-1 with respect to the reagents. In accord with the experimental data (Table), it appears to be in competition with methyl loss.
  • 37
    • 78449284980 scopus 로고    scopus 로고
    • C 13 contributions of peaks at m/z=m on peaks at m/z=m+1 in the clusters corresponding to C15 (H,D) n+ (n=9-11) amounts to 5.35%
    • C 13 contributions of peaks at m/z=m on peaks at m/z=m+1 in the clusters corresponding to C15 (H,D) n+ (n=9-11) amounts to 5.35%.


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