Have a personal or library account? Click to login
Quantum-chemical study of C— H bond dissociation enthalpies of various small non-aromatic organic molecules Cover

Quantum-chemical study of C— H bond dissociation enthalpies of various small non-aromatic organic molecules

By: Peter Poliak and  Adam Vagánek  
Open Access
|May 2013

References

  1. Adamo C, Barone V (1999) Chem. Phys. Lett. 314, 152-157.
  2. Adamo C, Barone V (1999) J. Chem. Phys. 110, 6158-6170.
  3. Adamo C, Cossi M, Scalmani G, Barone V (1999) Chem. Phys. Lett. 307, 265-271.
  4. Bachrach SM (2007) Computational Organic Chemistry, John Wiley & Sons.10.1002/9780470148136
  5. Benson SW (1976) Thermochemical Kinetics, 2nd Ed.Wiley-Interscience: New York.
  6. Binkley JS, Pople JA, Hehre (1980) J. Am. Chem. Soc. 102, 939-947.
  7. Blanksby SJ, Ellison GB (2003) Acc. Chem. Res. 36, 366-263.
  8. Bordwell FG, Harrelson JA Jr. (1990) Can. J. Chem. 68, 1714-1718.
  9. Bordwell FG, Zhang XM, Cheng JP (1993) J. Org. Chem. 58, 6410-6414.
  10. Bordwell FG, Zhang XM, Satish AV, Cheng JP (1994) J. Am. Chem. Soc. 116, 6605-6610.
  11. Clayden J, Greeves N, Warren S, Wothers P (2001) Organic Chemistry, OUP: Oxford.
  12. Ditchfield R (1974) Mol. Phys. 27, 789-807.
  13. Dodds JL, McWeeny R, Sadlej AJ (1980) Mol. Phys. 41, 1419-1430.
  14. Ervin KM (2001) Chem. Rev. 101, 391-444.
  15. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr., Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cosi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegava J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain M-C, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nakaryakkara A, Chalacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzales C, Pople JA (2003) GAUSSIAN 03. Revision A.1. Pittsburg. Pa.
  16. Jonsson M, Lind J, Eriksen TE, Merenyi G (1994) J. Am. Chem. Soc. 116, 1423-1427.
  17. Klein E, Lukeš V (2006) Chemical Physics 330, 515-525.10.1016/j.chemphys.2006.09.026
  18. Klein E, Lukeš V (2006) Journal of Molecular Structure: THEOCHEM 767, 43-50.10.1016/j.theochem.2006.04.017
  19. Klein E, Lukeš V, Cibulkova Z, Polovkova J (2006) Journal of Molecular Structure: THEOCHEM 758, 149-159.10.1016/j.theochem.2005.10.015
  20. Klein E, Lukeš V, Ilčin M (2007) Chemical Physics 336, 51-57.10.1016/j.chemphys.2007.05.007
  21. Lee C, Yang W, Parr RG (1988) Phys. Rev. B 37, 785-789.
  22. Lengyel J, Rimarčik J, Vaganek A, Fedor J, Lukeš V, Klein E (2012) Food Chemistry 133, 1435-1440.10.1016/j.foodchem.2012.02.031
  23. McFaul PA, Wayner DDM, Ingold KU (1997) J. Org. Chem. 62, 3409-3412.
  24. McWeeny R (1962) Phys. Rev. 126, 1028-1034.
  25. NIST webbook (2013) http://webbook.nist.gov/Pratt DA, DiLabio GA, Mulder P, Ingold KU (2004) Acc. Chem. Res. 37, 334-340.
  26. Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) Journal of Computational Chemistry 22, 976-984. 10.1002/jcc.1058
  27. Rimarčik J, Lukeš V, Klein E, Griesser M, Kelterer AM (2008) Chem. Phys. 353, 177-184.
  28. Rimarčik J, Lukeš V, Klein E, Rottmannova L (2011) Comp. Theor. Chem. 967, 273-283.
  29. Ruscic B, Berkowitz J, Curtiss, LA, Pople, JA (1989) J. Chem. Phys. 91, 114-121.
  30. Saracino GAA, Improta R, Barone V (2003) Chem. Phys. Lett. 373, 411-415.
  31. SDBS Web (2013) http://sdbs.riodb.aist.go.jp (National Institute of Advanced Industrial Science and Technology, 05-04-2013)
  32. Seakins PW, Pilling MJ, Niiranen JT, Gutman D, Krasnoperov, LN (1992) J. Phys. Chem. 96, 9847-9855.
  33. Vaganek A, Rimarčik J, Ilčin M, Škorňa P, Lukeš V, Klein E (2013) Comp. Theor. Chem., DOI: http://dx.doi.org/10.1016/j.comptc.2013.03.027.10.1016/j.comptc.2013.03.027
  34. Wolinski K, Hilton JF, Pulay P (1990) J. Am. Chem. Soc. 112, 8251-8260.
  35. Zhu Q, Zhang XM, Fry AJ (1997) Polym. Degrad. Stab. 57, 43-50.10.1016/S0141-3910(96)00224-8
DOI: https://doi.org/10.2478/acs-2013-0012 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X
Language: English
Page range: 64 - 72
Published on: May 22, 2013
In partnership with: Paradigm Publishing Services
Publication frequency: 1 issue per year
Related subjects:

© 2013 Peter Poliak, Adam Vagánek, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons License.