Water effect on the bond dissociation energy of O–H and N–H bonds in phenol and aniline: The testing of simple molecular dynamics model
By: Martin Michalík, Adam Vagánek and Peter Poliak
References
- Becke AD (1988) Phys. Rev. A 38: 3098-3100.
- Binkley JS, Pople JA, Hehre WJ (1980) J. Am. Chem. Soc. 102: 939-947.
- Bizarro MM, Cabral BC, Dos Santos RB, Simons JAM (1999) Pure Appl. Chem. 71: 1249-1256.
- Bordwell FG, Zhang XM, Cheng JP (1993) J. Org. Chem. 58: 6410-6414.
- Bordwell FG, Zhang XM, Satish AV, Cheng JP (1994) J. Am. Chem. Soc. 116: 6605-6610.
- Ervin KM (2001) Chem. Rev. 101: 391-444.
- Fu Y, Liu L, Guo QX (2004) J. Phys. Org. Chem. 17: 282-288.
- Fukuyo M, Hirotsu K, Higuchi T (1982) Acta Cryst. B 38: 640-643.
- Gomes JRB, Ribeiro da Silva MDMC, Ribeiro da Silva MAV (2004) J. Phys. Chem. A 108: 2119-2130.
- Guerra M, Amorati R, Pedulli GF (2004) J. Org. Chem. 69: 5460-5467.
- Jonsson M, Lind J, Eriksen TE, Merenyi G (1994) J. Am.Chem. Soc. 116: 1423-1427.
- Klamt A, Schuurmann G (1993) J. Chem. Soc. Perkin Trans. 2: 799-805.
- Klein E, Lukeš V (2006a) J. Mol. Struct.: THEOCHEM 767: 43-50.
- Klein E, Lukeš V (2006b) J. Phys. Chem. A 110: 12312-12320.
- Klein E, Lukeš V, Cibulkova Z, Polovkova J (2006) J. Mol.Struct.: THEOCHEM 758: 149-159.
- Klein E, Rimarčik J, Lukeš V (2009) Acta Chimica Slovaca 2: 37-51.
- Lee C, Yang W, Parr RG (1988) Phys. Rev. B 37: 785-789.
- Lind J, Shen X, Eriksen TE, Merenyi G (1990) J. Am.Chem. Soc. 112: 479-482.
- McFaul PA, Wayner DDM, Ingold KU (1997) J. Org.Chem. 62: 3409-3412.
- Neese F (2012) The ORCA program system, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2: 73-78.
- Parker VD (1992) J. Am. Chem. Soc. 114: 7458-7462.
- Pratt DA, DiLabio GA, Mulder P, Ingold KU (2004) Acc.Chem. Res. 37: 334-340.
- Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA (2001) J. Comp. Chem. 22: 976-984.
- Rimarčik J, Lukeš V, Klein E, Rottmannova L (2011) Comp. Theor. Chem. 967: 273-283.
- Ruscic B, Berkowitz J, Curtiss, LA, Pople, JA (1989) J.Chem. Phys. 91: 114-121.
- Vaganek A, Rimarčik J, Ilčin M, Škorňa P, Lukeš V, Klein E (2013) Comp. Theor. Chem. 1014: 60-67.
- Zavodnik VE, Beľskii VK, Zorkii PM (1988) J. Struct.Chem. 28: 793-795.
DOI: https://doi.org/10.2478/acs-2014-0021 | Journal eISSN: 1339-3065 (formerly 1337-978X) | Journal ISSN: 1337-978X
Language: English
Page range: 123 - 128
Published on: Dec 20, 2014
Published by: Slovak University of Technology in Bratislava
In partnership with: Paradigm Publishing Services
Publication frequency: 1 issue per year
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© 2014 Martin Michalík, Adam Vagánek, Peter Poliak, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.