A density functional and ab initio investigation of the p-aminobenzoic acid molecule

Chemical Physics Letters

Volumn 443, Issue 4-6, 2007, Pages 232-236

  Lago, A F ^a   Davalos J Z ^b   de Brito, A Naves ^a,c  

^a LABORATÓRIO NACIONAL DE LUZ SÍNCROTRON   (Brazil)

^b INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^c UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHODS; AMINOBENZOIC ACID MOLECULES;

AROMATIC COMPOUNDS; CARBOXYLIC ACIDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; PERTURBATION TECHNIQUES; THERMOCHEMISTRY;

MOLECULAR STRUCTURE;

EID: 34447632814     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.06.106     Document Type: Article

References (34)

1. Parr R.G., and Wang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, Oxford
2. Jensen F. Introduction to Computational Chemistry (1999), Wiley, England
3. Zhao Y., and Truhlar D.G. J. Phys. Chem. A 110 (2006) 10478
4. Champagne B., et al. J. Chem. Phys. 109 (1998) 10489
5. Xavier S., et al. Int. J. Radiat. Oncol. Biol. Phys. 65 (2006) 517
6. Hanson K.M., Gratton E., and Bardeen C.J. Free Radical Biol. Med. 41 (2006) 1205
7. Becke A.D. J. Chem. Phys. 98 (1993) 5648
8. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
9. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865 see also
10. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396
11. Head-Gordon M., Pople J.A., and Frisch M.J. Chem. Phys. Lett. 153 (1988) 503
12. Frisch M.J., et al. Gaussian 03 (2003), Gaussian, Inc., Pittsburgh, PA
13. Curtiss L.A., Redfern P.C., Raghavachari K., Rassolov V., and Pople J.A. J. Chem. Phys. 110 (1999) 4703
14. Ochterski J.W., Petersson G.A., and Montgomery Jr. J.A. J. Chem. Phys. 104 (1996) 2598
15. Vaschetto M.E., Retamal B.A., and Monkman A.P. J. Mol. Struct. (Theochem) 468 (1999) 209
16. Lai T.F., and Marsh R.E. Acta Cryst. 22 (1967) 885
17. Lister D.G., Tyler J.K., Hog J.H., and Larsen N.W. J. Mol. Struct. 23 (1974) 253
18. Schultz G., Portalone G., Ramondo F., Domenicano A., and Hargittai I. Struct. Chem. 7 (1996) 59
19. Wojciechowski P.M., Zierkiewicz W., Michalska D., and Hobza P. J. Chem. Phys. 118 (2003) 10900
20. Szatylowicz H., Krygowsky T.M., and Hobza P. J. Phys. Chem. A 111 (2007) 170
21. Aarset K., Page E.M., and Rice D.A. J. Phys. Chem. A 110 (2006) 9014
22. Pitzer K.S., and Scott D.W. J. Am. Chem. Soc. 65 (1943) 803
23. Foresman J.B., and Frisch A. Exploring Chemistry with Electronic Structure Methods. second edn. (1996), Gaussian Inc., Pittsburgh
24. Lewars E. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (2003), Kluwer, Boston
25. Lebedeva N.D., Gutner N.M., and Ryadnenko V.L. Russ. J. Phys. Chem. 45 (1971) 561
26. Sabbah R., Chastelet R., and Laffitte M. Can. J. Chem. 52 (1974) 2201
27. Nabavian M., Sabbah R., Chastel R., and Laffitte M. J. Chim. Phys. 1 (1977) 115
28. NIST Chemistry Webbook, Standard Reference Database 2007, .
29. Pedley J.B. Thermochemical Data and Structures of Organic Compounds (1994), Thermodynamics Research Center, College Station
30. Lago A.F., and Baer T. Int. J. Mass Spectrom. 252 (2006) 20
31. Lago A.F., and Baer T. J. Phys. Chem. A 110 (2006) 3036
32. Meeks J., Wahlborg A., and McGlynn S.P. J. Electron Spectrosc. Relat. Phenom. 22 (1981) 43
33. Tobita S., Tajima S., and Tsuchiya T. Org. Mass Spectrom. 19 (1984) 326
34. Von Niessen W., Schirmer J., and Cederbaum L.S. Comp. Phys. Rep. 1 (1984) 57