Enthalpies of formation of β-alanine, sarcosine, and 4-aminobutanoic acid from quantum chemical calculations

Journal of Chemical Thermodynamics

Volumn 42, Issue 8, 2010, Pages 1056-1062

  Dorofeeva, Olga V ^a   Ryzhova, Oxana N ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Alanine; 4 Aminobutanoic acid; Enthalpy of formation; G4 method; Sarcosine

Indexed keywords

CALCULATED VALUES; ENTHALPIES OF FORMATION; ENTHALPY OF FORMATION; EXPERIMENTAL DATA; GASEOUS PHASE; GAUSSIANS; GROUP ADDITIVITY; ISODESMIC REACTIONS; LARGE DEVIATIONS; QUANTUM CHEMICAL CALCULATIONS; RECOMMENDED VALUES; SARCOSINE; STANDARD MOLAR ENTHALPY;

ENTHALPY; QUANTUM CHEMISTRY;

ACIDS;

EID: 77955323240     PISSN: 00219614     EISSN: 10963626     Source Type: Journal    
DOI: 10.1016/j.jct.2010.04.002     Document Type: Article

References (35)

1. O.V. Dorofeeva, and N. Vogt J. Chem. Eng. Data 54 2009 1348 1352
2. O.V. Dorofeeva, and O.N. Ryzhova J. Chem. Thermodyn. 41 2009 433 438
3. K. Raghavachari, and L.A. Curtiss J. Cioslowski, Quantum-Mechanical Prediction of Thermochemical Data 2002 Kluwer New York 67 98
4. L.A. Curtiss, P.C. Redfern, and K. Raghavachari J. Chem. Phys. 126 2007 084108-1 084108-12
5. S.W. Benson Thermochemical Kinetics 1976 John Wiley New York
6. E.S. Domalski, and E.D. Hearing J. Phys. Chem. Ref. Data 22 1993 805 1159
7. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, 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, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.01, Gaussian, Inc., Wallingford CT, 2009.
8. A. Nicolaides, A. Rauk, M.N. Glukhovtsev, and L. Radom J. Phys. Chem. 100 1996 17460 17464
9. L.V. Gurvich, I.V. Veytz, C.B. Alcock (Eds.), Thermodynamic Properties of Individual Substances, vol. I. Hemisphere, New York, 1989, vol. 2, 1990.
10. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502 16513
11. W.J. Hehre, L. Radom, P.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley New York
12. M. Ramek J. Mol. Struct. (Theochem) 208 1990 301 355
13. S.X. Tian J. Phys. Chem. A 110 2006 3961 3966
14. S.J. McGlone, and P.D. Godfrey J. Am. Chem. Soc. 117 1995 1043 1048
15. L. Zhang, Y. Pan, H. Guo, T. Zhang, L. Sheng, F. Qi, P.-K. Lo, and K.-C. Lau J. Phys. Chem. A 113 2009 5838 5845
16. J.Cz. Dobrowolski, M.H. Jamroz, R. Kolos, J.E. Rode, and J. Sadlej ChemPhysChem 9 2008 2042 2051
17. E.J. Cocinero, P. Villanueva, A. Lesarri, M.E. Sanz, S. Blanco, S. Mata, J.C. Lopez, and J.L. Alonso Chem. Phys. Lett. 435 2007 336 341
18. A. Gomez-Zavaglia, and R. Fausto Phys. Chem. Chem. Phys. 5 2003 3154 3161
19. A. Gomez-Zavaglia, and R. Fausto Vib. Spectrosc. 33 2003 105 126
20. A. Headley, and S. Starnes J. Mol. Struct. (Theochem) 370 1996 147 155
21. B. Pedley, Thermochemical Data and Structures of Organic Compounds, TRC Data Series, vol. 1, College Station, TX, 1994.
22. N. Cohen J. Phys. Chem. Ref. Data 25 1996 1411 1481
23. S. Skoulika, R. Sabbah, C.R. Acad. Sci., Ser. 2 (295) (1982) 657-660.
24. S. Skoulika, and R. Sabbah Thermochim. Acta 61 1983 203 214
25. I. Contineanu, and D.I. Marchidan Rev. Roum. Chim. 29 1984 43 48
26. P.A. Gerasimov, E.L. Geidarova, A.I. Gubareva, V.V. Beregovykh, and I.S. Danilov Khim.-Farm. Zh. 22 1988 1149 1150
27. J.S. Gaffney, R.C. Pierce, and L. Friedman J. Am. Chem. Soc. 99 1977 4293 4298
28. J.W. Breitenbach, J. Derbosch, and F. Wessely Monatsh. Chem. 83 1952 591
29. J.D. Cox, and G. Pilcher Thermochemistry of Organic and Organometallic Compounds 1970 Academic Press New York
30. R. Sabbah, and M. Laffitte J. Chem. Thermodyn. 9 1977 1107 1108
31. R. Sabbah, and M. Laffitte Bull. Soc. Chim. Fr. 1 1978 50 52
32. A.A. Strepikheev, S.M. Skuratov, S.M. Shtekher, R.S. Muromova, E.P. Brykina, and O.N. Kachinskaya Dokl. Akad. Nauk SSSR 102 1955 543 545
33. J. Contineanu, and D.I. Marchidan Rev. Roum. Chim. 39 1994 1391 1395
34. I. Contineanu, L. Chivu, and St. Perisanu J. Therm. Anal. Calorim. 82 2005 3 6
35. E.V. Sagadeev, A.A. Gimadeev, and V.P. Barabanov Russ. J. Phys. Chem. A 84 2010 260 265