Energetics of H-atom addition to naphthalene: A thermochemical cycle from tetralin to naphthalene

Journal of Chemical Thermodynamics

Volumn 61, Issue , 2013, Pages 83-89

  Santos, Rui C ^a   Agapito, Filipe ^a   Gonçalves, Elsa M ^a   Martinho Simões, José A ^a   Borges Dos Santos, Rui M ^a,b  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSITY OF ALGARVE   (Portugal)

Author keywords

BDE; Dihydronaphthalene; PAH; Photoacoustic calorimetry; Radical; Thermodynamic consistency

Indexed keywords

BDE; DIHYDRONAPHTHALENE; PHOTOACOUSTIC CALORIMETRIES; RADICAL; THERMODYNAMIC CONSISTENCY;

CALORIMETERS; CALORIMETRY; CHEMICAL BONDS; ENTHALPY; MOLECULES; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM CHEMISTRY;

NAPHTHALENE;

EID: 84874917254     PISSN: 00219614     EISSN: 10963626     Source Type: Journal    
DOI: 10.1016/j.jct.2013.01.028     Document Type: Article

References (66)

1. A.M. Mastral, and M.S. Callén Environ. Sci. Technol. 34 2000 3051 3057
2. S.O. Baek, R.A. Field, M.E. Goldstone, P.W. Kirk, J.N. Lester, and R. Perry Water, Air, Soil Pollut. 60 1991 279 300
3. Air Guidelines for Europe, 2nd ed., WHO Regional Publications, European Series, No. 91, World Health Organization, 2000.
4. O. Botta Organic Chemistry in Meteorites, Comets, and the Interstellar Medium D.C. Lis, G.A. Blake, E. Herbst, Astrochemistry: Recent Successes and Current Challenges, Proceedings of the 231st Symposium of the International Astronomical Union 2005 Cambridge University Press Cambridge, U.K. 479 488
5. Y.J. Pendleton, and L.J. Allamandola Astrophys. J. Suppl. Ser. 138 2002 75 98
6. U.J. Lorenz, N. Solcà, J. Lemaire, P. Maître, and O. Dopfer Angew. Chem. Int. Ed. 46 2007 6714 6716
7. J.A. Sebree, V.V. Kislov, A.M. Mebel, and T.S. Zwier J. Phys. Chem. A 114 2010 6255 6262
8. L.J.J. Laarhoven, and P. Mulder J. Phys. Chem. B 101 1997 73 77
9. S.J. Blanksby, and G.B. Ellison Acc. Chem. Res. 36 2003 255 263
10. F. Agapito, P.M. Nunes, B.J. Costa Cabral, R.M. Borges dos Santos, and J.A. Martinho Simões J. Org. Chem. 72 2007 8770 8779
11. F. Agapito, P.M. Nunes, B.J. Costa Cabral, R.M. Borges dos Santos, and J.A. Martinho Simões J. Org. Chem. 73 2008 6213 6223
12. V.S. Muralha, R.M. Borges dos Santos, and J.A. Martinho Simões J. Phys. Chem. A 108 2004 936 942
13. R.M. Borges dos Santos, P.M. Nunes, and J.A. Martinho Simões J. Therm. Anal. Calorim. 100 2010 381 384
14. Y.-R. Luo Comprehensive Handbook of Chemical Bond Energies 2007 CRC Press Boca Raton
15. Y.D. Gao, N.J. DeYonker, E.C. Garrett III, A.K. Wilson, T.R. Cundari, and P. Marshall J. Phys. Chem. A 113 2009 6955 6963
16. W.V. Steele, R.D. Chirico, A. Nguyen, I.A. Hossenlopp, and N.K. Smith AIChE Symp. Ser. 85 1989 140 162
17. J.B. Pedley, Thermochemical Data and Structures of Organic Compounds, TRC Data Series, Vol. I, Thermodynamics Research Center, College Station, TX, 1994.
18. M.V. Roux, M. Temprado, J.S. Chickos, and Y. Nagano J. Phys. Chem. Ref. Data 37 2008 1855 1996
19. J.D. Cox, D.D. Wagman, V.A. Medvedev, CODATA Key Values for Thermodynamics, Hemisphere, New York, 1989.
20. L.J.J. Laarhoven, P. Mulder, and D.D.M. Wayner Acc. Chem. Res. 32 1999 342 349
21. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
22. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
23. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623 11627
24. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200 1211
25. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007 1023
26. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery J. Chem. Phys. 104 1996 2598 2619
27. J.A. Montgomery, M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 110 1999 2822 2827
28. J.A. Montgomery, M.J. Frisch, J.W. Ochterski, and G.A. Petersson J. Chem. Phys. 112 2000 6532 6542
29. D.G. Truhlar Chem. Phys. Lett. 294 1998 45 48
30. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479 483
31. J.D. Watts, J. Gauss, and R.J. Bartlett J. Chem. Phys. 98 1993 8718 8733
32. G. Knizia, T.B. Adler, and H.-J. Werner J. Chem. Phys. 130 2009 054104
33. K.A. Peterson, T.B. Adler, and H.-J. Werner J. Chem. Phys. 128 2008 084102
34. H.P. Diogo, M.E. Minas da Piedade, J.A. Martinho Simões, and Y. Nagano J. Chem. Thermodyn. 27 1995 597 604
35. S.E. Braslavsky, and G.E. Heibel Chem. Rev. 92 1992 1381 1410
36. K.S. Peters Angew. Chem. Int. Ed. 33 1994 294 302
37. R.M. Borges dos Santos, A.L.C. Lagoa, and J.A. Martinho Simões J. Chem. Thermodyn. 31 1999 1483 1510
38. P.M. Nunes, F. Agapito, B.J. Costa Cabral, R.M. Borges dos Santos, and J.A. Martinho Simões J. Phys. Chem. A 110 2006 5130 5134
39. C.F. Correia, P.M. Nunes, R.M. Borges dos Santos, and J.A. Martinho Simões Thermochim. Acta 420 2004 3 11
40. J.E. Rudzki, J.L. Goodman, and K.S. Peters J. Am. Chem. Soc. 107 1985 7849 7854
41. Sound Analysis, version 1.50D, Quantum Northwest, Spokane, WA, 1999.
42. P.M. Nunes, C.F. Correia, R.M. Borges dos Santos, and J.A. Martinho Simões Int. J. Chem. Kinet. 38 2006 357 363
43. D.D.M. Wayner, E. Lusztyk, D. Pagé, K.U. Ingold, P. Mulder, L.J.J. Laarhoven, and H.S. Aldrich J. Am. Chem. Soc. 117 1995 8737 8744
44. R.M. Borges dos Santos, B.J. Costa Cabral, and J.A. Martinho Simões Pure Appl. Chem. 79 2007 1369 1382
45. F. Agapito, B.J. Costa Cabral, and J.A. Martinho Simões J. Mol. Struc. THEOCHEM 811 2007 361 372
46. N.X. Wang, and A.K. Wilson J. Chem. Phys. 121 2004 7632 7646
47. E.F.C. Byrd, C.D. Sherrill, and M. Head-Gordon J. Phys. Chem. A 105 2001 9736 9747
48. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
49. H.-J. Werner, T.B. Adler, and F.R. Manby J. Chem. Phys. 126 2007 164102
50. J.G. Hill, K.A. Peterson, G. Knizia, and H.-J. Werner J. Chem. Phys. 131 2009 194105
51. K.E. Yousaf, and K.A. Peterson J. Chem. Phys. 129 2008 184108
52. E.F. Valeev Chem. Phys. Lett. 395 2004 190 195
53. F. Weigend Phys. Chem. Chem. Phys. 4 2002 4285 4291
54. F. Weigend, A. Köhn, and C. Hättig J. Chem. Phys. 116 2002 3175 3183
55. H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklaß, D.P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, MOLPRO, a package of ab initio programs, version 2012.1, Cardiff, UK, 2012.
56. S.P. Verevkin Thermochim. Acta 326 1999 17 25
57. R.D. Chirico, and W.V. Steele J. Chem. Thermodyn. 40 2008 806 817
58. D.F. McMillen, and D.M. Golden Annu. Rev. Phys. Chem. 33 1982 493 532
59. K.K. Irikura, D.J. Frurip, (Eds.), Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics, ACS Symposium Series No. 677, Washington, DC, 1998.
60. S.E. Wheeler, K.N. Houk, P.v.R. Schleyer, W.D. Allen, J. Am. Chem. Soc. 131 (2009) 2547-2560.
61. C. Rüchardt, M. Gerst, and J. Ebenhoch Angew. Chem. Int. Ed. 36 1997 1407 1430
62. H. Kitaguchi, K. Ohkubo, S. Ogo, and S. Fukuzumi J. Am. Chem. Soc. 127 2005 6605 6609
63. A. Effio, D. Griller, K.U. Ingold, J.C. Scaiano, and S.J. Sheng J. Am. Chem. Soc. 102 1980 6063 6068
64. M.V. Encinas, and J.C. Scaiano J. Am. Chem. Soc. 103 1981 6393 6397
65. P.C. Wong, D. Griller, and J.C. Scaiano J. Am. Chem. Soc. 104 1982 5106 5108
66. R. Sivaramakrishnan, R.S. Tranter, and K. Brezinsky J. Phys. Chem. A 109 2005 1621 1628