Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study

New Journal of Chemistry

Volumn 32, Issue 11, 2008, Pages 1945-1952

  Gupta, Kartick ^a,b   Giri, Santanab ^a   Chattaraj, Pratim K ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY   (India)

^b Ramananda College   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINIUM DERIVATIVE; AROMATIC CARBOXYLIC ACID; BENZOHYDROXAMIC ACID; BENZOIC ACID; CINNAMIC ACID; PHENOL DERIVATIVE;

ACIDITY; ARTICLE; CHEMICAL ANALYSIS; CORRELATION COEFFICIENT; ELECTRON TRANSPORT; MATHEMATICAL COMPUTING; PRIORITY JOURNAL;

EID: 55549093137     PISSN: 11440546     EISSN: 13699261     Source Type: Journal    
DOI: 10.1039/b803655a     Document Type: Article

References (46)

1. R. G. Parr and W. Yang, Density functional Theory of Atoms and Molecules, Oxford University Press, Oxford, UK, 1989
2. R. G. Pearson, Chemical Hardness-Application from Molecules to Solids, VCH-Wiley, Weinheim, Germany, 1997
3. H. Chermette J. Comput. Chem. 1999 20 129
4. P. Geerlings F. De Proft W. Langenaeker Chem. Rev. 2003 103 1793
5. R. G. Parr L. v. Szentpaly S. Liu J. Am. Chem. Soc. 1999 121 192
6. P. K. Chattaraj U. Sarkar D. R. Roy Chem. Rev. 2006 106 2065
7. P. K. Chattaraj D. R. Roy Chem. Rev. 2007 107 PR46
8. J. Ghasemi S. Saaidpour S. D. Brown J. Mol. Struct. (THEOCHEM) 2007 805 27
9. M. J. Citra Chemosphere 1999 38 191
10. K. C. Gross P. G. Seybold Int. J. Quantum Chem. 2001 85 569
11. A. Habibi-Yangjeh M. Danadeh-Jenagharad M. Nooshyar Bull. Korean Chem. Soc. 2005 26 2007
12. R. Aruga Can. J. Chem. 1995 73 2170
13. M. Namazian S. Halvani J. Chem. Thermodyn. 2006 38 1495
14. I. E. Charif S. M. Mekelleche D. Villemin N. Mora-Diez J. Mol. Struct. (THEOCHEM) 2007 818 1
15. R. Parthasarathi J. Padmanabhan M. Elango K. Chitra V. Subramanian P. K. Chattaraj J. Phys. Chem. A 2006 110 6540
16. K. Gupta D. R. Roy V. Subramanian P. K. Chattaraj J. Mol. Struct. (THEOCHEM) 2007 812 13
17. A. M. Magill B. F. Yates Aust. J. Chem. 2004 57 1205
18. M. D. Liptak K. C. Gross P. G. Seybold S. Feldgus G. C. Shields J. Am. Chem. Soc. 2002 124 6421
19. R. R. da Silva T. C. Ramalho J. M. Santos J. D. Figueroa- Villar J. Phys. Chem. A 2006 110 1031
20. U. A. Chaudry P. L. A. Popelier J. Org. Chem. 2004 69 233
21. K. C. Gross P. G. Seybold J. Org. Chem. 2001 66 6919
22. R. Vianello Z. B. Maksić New J. Chem. 2008 32 413
23. CRC Handbook of Chemistry and Physics,, David R. Lide,, Editor-in-Chief, 85th edn, CRC Press, Boca Raton, FL, 2004-2005
24. Y. K Agrawal J. P. Shukla Aust. J. Chem. 1973 26 913
25. L. P. Hammett J. Am. Chem. Soc. 1937 59 96
26. C. Hansch A. Leo R. W. Taft Chem. Rev. 1991 91 165
27. R. G. Parr P. K. Chattaraj J. Am. Chem. Soc. 1991 113 1854
28. R. G. Pearson Acc. Chem. Res. 1993 26 250
29. P. W. Ayers R. G. Parr J. Am. Chem. Soc. 2000 122 2010
30. E. Chamorro P. K. Chattaraj P. Fuentealba J. Phys. Chem. A 2003 107 7068
31. R. Parthasarathi M. Elango V. Subramanian P. K. Chattaraj Theor. Chem. Acc. 2005 113 257
32. R. G. Parr R. A. Donnelly M. Levy W. E. Palke J. Chem. Phys. 1978 68 3801
33. R. P. Iczkowski J. L. Margrave J. Am. Chem. Soc. 1961 83 3547
34. R. G. Parr R. G. Pearson J. Am. Chem. Soc. 1983 105 7512
35. T. A. Koopmans Physica 1933 1 104
36. J. Padmanabhan R. Parthasarathi V. Subramanian P. K. Chattaraj J. Phys. Chem. A 2007 111 1358
37. P. K. Chattaraj B. Maiti U. Sarkar J. Phys. Chem. A 2003 107 4973
38. R. Parthasarathi J. Padmanabhan V. Subramanian B. Maiti P. K. Chattaraj J. Phys. Chem. A 2003 107 10346
39. R. Parthasarathi J. Padmanabhan M. Elango V. Subramanian P. K. Chattaraj Chem. Phys. Lett. 2004 394 225
40. GAUSSIAN ® 03W, Version 6.0, Copyright © 1995-03, Gaussian, Inc., Pittsburgh, PA, 15106, USA
41. R. S. Mulliken J. Chem. Phys. 1955 23 1833
42. F. L. Hirshfeld Theor. Chim. Acta 1977 44 129
43. DMOL3, Accelrys, Inc., San Diego, CA
44. W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab initio Molecular Orbital Theory, John Wiley & Sons, 1986, 312 pp
45. P. K. Chattaraj S. Giri Indian J. Phys. 2007 81 871
46. P. K. Chattaraj D. R. Roy S. Giri Comput. Lett. 2007 3 223