Have a personal or library account? Click to login
On the thermodynamics of homolytic C—H bond cleavage in linear and branched alkanes: Comparison of DFT and composite G4 and G4(MP2) methods Cover

On the thermodynamics of homolytic C—H bond cleavage in linear and branched alkanes: Comparison of DFT and composite G4 and G4(MP2) methods

Open Access
|Feb 2025

References

  1. Balakrishnan A, Smith V, Stoicheff BP (1992) Phys. Rev. Lett. 68(14): 2149—2152.
  2. Barckholtz C, Barckholtz TA, Hadad CM (1999) J. Am. Chem. Soc. 121(3): 491—500.
  3. Becke AD (1988) Phys. Rev. A 38(6): 3098—3100.
  4. Berkowitz J, Ellison GB, Gutman D (1994) J. Phys. Chem. 98(11): 2744—2765.
  5. Blanksby SJ, Ellison GB (2003) Acc. Chem. Res. 36(4): 255—263.
  6. Bordwell FG, Zhang XM, Satish AV, Cheng JP (1994) J. Am. Chem. Soc. 116(15): 6605—6610.
  7. Curtiss LA, Jones C, Trucks GW, Raghavachari K, Pople JA (1990) J. Chem. Phys. 93(4): 2537—2545.
  8. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) J. Chem. Phys. 94(11): 7221—7230.
  9. Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA (1998) J. Chem. Phys. 109(18): 7764—7776.
  10. Curtiss LA, Redfern PC, Raghavachari K (2007) J. Chem. Phys. 126(8): 084108—084112.
  11. De Darwent BB (1970) Bond dissociation energies in simple molecules, NBS Publication.
  12. Dunning TH (1989) J. Chem. Phys. 90(2): 1007—1023.
  13. Ervin KM, DeTuri VF (2002) J. Phys. Chem. A 106(42): 9947—9956.
  14. Denisov ET, Tumanov VE (2005) Russ. Chem. Rev. 74(9): 825.
  15. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian 16, Revision B.01, Gaussian, Inc., Wallingford CT.
  16. Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR (2012) J. Cheminf. 4: 1—17.
  17. Hariharan PC, Pople JA (1973) Theor. Chim. Acta 28: 213—222.
  18. Klein E, Lukeš V, Cibulková Z, Polovková J (2006) J. Mol. Struct. THEOCHEM 758(2—3): 149—159.
  19. Kováčová A (2024) Acta Chimica Slovaca 17(1): 12—21.
  20. Lee C, Yang W, Parr RG (1988) Phys. Rev. B 37(2): 785—789.
  21. Luo YR (2007) Comprehensive Handbook of Chemical Bond Energies, CRC Press, Boca Raton, New York.
  22. McMurry JE (2011) Organic Chemistry, 8th Edition, Brooks Cole, Pacific Grove CA.
  23. Mulder P, Korth HG, Pratt DA, DiLabio GA, Valgimigli L, Pedulli GF, Ingold KU (2005) J. Phys. Chem. A, 109(11): 2647—2655.
  24. Pople JA, Headgordon M, Fox DJ, Raghavachari K, Curtiss LA (1989) J. Chem. Phys. 90(10): 5622—5629.
  25. Raghavachari K, Trucks G, Pople J, Head-Gordon M (1989) Chem Phys. Lett. 157(6): 479—483.
  26. Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J. Chem. Phys. 109(4): 1223—1229.
  27. Rayne S, Forest K (2011) PEP 36(5): 410—415.
  28. Rimarčík J, Lukeš V, Klein E, Ilcin M (2010) J. Mol. Struct. 952: 25—30.
  29. Rimarčík J, Lukeš V, Klein E, Rottmannová L (2011) Comput. Theor. Chem. 967(2—3): 273—283.
  30. Trotman-Dickenson AF (1965) Chem. Ind., London 379.
  31. Zhao Y, Truhlar DG (2008) Theor. Chem. Acc. 120: 215—241.
DOI: https://doi.org/10.2478/acs-2025-0001 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X
Language: English
Page range: 1 - 7
Published on: Feb 23, 2025
In partnership with: Paradigm Publishing Services
Publication frequency: 1 issue per year
Related subjects:

© 2025 Dagmar Štellerová, Vladimír Lukeš, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.