Theoretical study of the energetics of carboxylic O–H bond cleavage in the para- and meta-substituted benzoic acid derivatives
By: Peter Škorňa, Adam Vagánek, Peter Poliak and Erik Klein
References
- Álvarez-Diduk R, Ramírez-Silva MT, Galano A, Merkoçi A (2013) J. Phys. Chem. B 117: 12347–12359.
- Bakalbassis EG, Lithoxoidou AT, Vafiadis AP (2003) J. Phys. Chem. A 107: 8594–8606.
- Becke AD (1988) Phys. Rev. A 38: 3098–3100.
- Bordwell FG, Zhang X-M, Satish AV, Cheng J-P (1994) J. Am. Chem. Soc. 116: 6605–6610.
- Curtiss LA, McGrath MP, Blandeau J-P, Davis NE, Binning RC Jr, Radom L (1995) J. Chem. Phys. 103: 6104–6113.
- Denisov ET, Tumanov VE (2005) Pet. Chem. 45: 237–248.
- Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT.
- Galaverna RS, Bataglion GA, Heerdt G, De Sa GF, Daroda R, Cunha VS, Morgon NH, Eberlin MN (2015) Eur. J. Org. Chem. 2015, 2189–2196.
- Halliwell B, Gutteridge JMC (1989) Free Radicals in Biology and Medicine, 2nd ed., Clarendon: Oxford.
- Hansch C, Leo A, Taft RW (1991) Chem. Rev. 91: 165–195.
- Klein E, Lukeš V (2006a) J. Phys. Chem. A 110: 12312–12320.
- Klein E, Lukeš V (2006b) J. Mol. Struct.: THEOCHEM 767: 43–50.
- Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J. Chem. Phys. 72: 650–654.
- Krygowski TM, Stępień BT (2005) Chem. Rev. 105: 3482–3512.
- Lee C, Yang W, Parr RG (1988) Phys. Rev. B 37: 785–789.
- Lemańska K, Szymusiak H, Tyrakowska B, Zieliński R, Soffers AEMF, Rietjens IMCM (2001) Free Rad. Biol. Med. 31: 869–881.
- Luo Y-R (2007) Comprehensive handbook of chemical bond energies. CRC Press: Boca Raton.
- McLean AD, Chandler GS (1980) J. Chem. Phys. 72: 5639–5648.
- McMahon TB, Kebarle P (1977) J. Am. Chem. Soc. 99: 2222–2230.
- Musialik M, Kuzmicz R, Pawlowski TS, Litwinienko G (2009) J. Org. Chem. 74: 2699–2709.
- Rimarčík J, Lukeš V, Klein E, Rottmannová L (2011) Comp. Theor. Chem. 967: 273–283.
- Vagánek A, Rimarčík J, Dropková K, Lengyel J, Klein E (2014) Comp. Theor. Chem. 1050: 31–38.
DOI: https://doi.org/10.1515/acs-2015-0013 | Journal eISSN: 1339-3065 (formerly 1337-978X) | Journal ISSN: 1337-978X
Language: English
Page range: 70 - 77
Published on: Jun 15, 2015
Published by: Slovak University of Technology in Bratislava
In partnership with: Paradigm Publishing Services
Publication frequency: 1 issue per year
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© 2015 Peter Škorňa, Adam Vagánek, Peter Poliak, Erik Klein, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.