Molecular electrostatic potential as a tool for evaluating the etherification rate constant

Journal of Physical Chemistry A

Volumn 114, Issue 27, 2010, Pages 7417-7422

  Alipour, Mojtaba ^a   Mohajeri, Afshan ^a  

^a SHIRAZ UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SITES; ATOMS-IN-MOLECULES; DESCRIPTORS; ELECTROSTATIC POTENTIALS; ETHERIFICATION REACTIONS; GOOD CORRELATIONS; KINETIC DATA; LOCAL DESCRIPTORS; MOLECULAR ELECTROSTATIC POTENTIALS; SUBSTITUENT EFFECT; SUBSTITUTED PHENOL;

ASYMPTOTIC ANALYSIS; ATOMS; DENSITY FUNCTIONAL THEORY; ELECTRIC FURNACES; ELECTROSTATICS; MOLECULAR INTERACTIONS; PHENOLS;

RATE CONSTANTS;

EID: 77954451592     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104000c     Document Type: Article

References (56)

1. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
2. Parr, R. G.; Yang, W. Annu. Rev. Phys. Chem. 1995, 46, 701
3. Geerlings, P.; De Proft, F. Phys. Chem. Chem. Phys. 2008, 10, 3028
4. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793
5. Moens, J.; Roos, G.; Jaque, P.; De Proft, F.; Geerlings, P. Chem. - Eur. J. 2007, 13, 9331
6. Moens, J.; Jaque, P.; De Proft, F.; Geerlings, P. J. Phys. Chem. A 2008, 112, 6023
7. De Proft, F.; Ayers, P. W.; Fias, S.; Geerlings, P. J. Chem. Phys. 2006, 125, 214101
8. Ayers, P. W.; De Proft, F.; Geerlings, P. Chem. - Eur. J. 2007, 13, 8240
9. De Proft, F.; Chattaraj, P. K.; Ayers, P. W.; Torrent Sucarrat, M.; Elango, M.; Subramanian, V.; Giri, S.; Geerlings, P. J. Chem. Theory Comput. 2008, 4, 595
10. Politzer, P.; Truhlar, D. G., Eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Plenum Press: New York, 1981.
11. Bonaccorsi, R.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1970, 52, 5270
12. Bonaccorsi, R.; Scrocco, E.; Tomasi, J. Theoret. Chim. Acta. 1971, 21, 17
13. Bonaccorsi, R.; Pullman, A.; Scrocco, E.; Tomasi, J. Chem. Phys. Lett. 1972, 12, 622
14. Berthier, G.; Bonaccorsi, R.; Scrocco, E.; Tomasi, J. Theoret. Chim. Acta. 1972, 26, 101
15. Bonaccorsi, R.; Pullman, A.; Scrocco, E.; Tomasi, J. Theoret. Chim. Acta. 1972, 24, 51
16. Weinstein, H.; Politzer, P.; Srebrenik, S. Theoret. Chim. Acta. 1975, 38, 159
17. Politzer, P.; Murray, J. S. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers: New York, 1991; Vol. 2.
18. Politzer, P.; Daiker, K. C. In The Force Concept in Chemistry; Deb, B. M., Ed.; Van Nostrand Reinhold: New York, 1981.
19. Scrocco, E.; Tomasi, J. Adv. Quantum Chem. 1978, 11, 115
20. Politzer, P.; Laurence, P. R.; Jayasuriya, K. Env. Health Persp. 1985, 61, 191
21. Murray, J. S.; Paulsen, K.; Politzer, P. Proc. Indian Acad. Sci. (Chem. Sci.) 1994, 106, 267
22. Naray-Szabo, G.; Ferenczy, G. G. Chem. Rev. 1995, 95, 829
23. Politzer, P.; Murray, J. S. Trends. Chem. Phys. 1999, 7, 157
24. Politzer, P.; Murray, J. S. Fluid Phase Equilib. 2001, 185, 129
25. Murray, J. S.; Politzer, P. In Molecular Orbital Calculations for Biological Systems; Sapse, A.-M., Ed. Oxford University Press: New York, 1998.
26. Wang, D. L.; Shen, H. T.; Gu, H. M.; Zhai, Y. C. J. Mol. Struct. (THEOCHEM) 2006, 776, 47
27. Luque, F. J.; Orozco, M.; Illas, F.; Rubio, J. J. Am. Chem. Soc. 1991, 113, 5203
28. Murray, J. S.; Ranganathan, S.; Politzer, P. J. Org. Chem. 1991, 56, 3734
29. Hagelin, H.; Brinck, T.; Berthelot, M.; Murray, J. S.; Politzer, P. Can. J. Chem. 1995, 73, 483
30. Murray, J. S.; Peralta-Inga, Z.; Politzer, P.; Ekanayake, K.; Lebreton, P. Int. J. Quantum Chem. 2001, 83, 245
31. Hussein, W.; Walker, C. G.; Peralta-Inga, Z.; Murray, J. S. Int. J. Quantum Chem. 2001, 82, 160
32. Politzer, P.; Murray, J. S.; Concha, M. C. Int. J. Quantum Chem. 2002, 88, 19
33. Murray, J. S.; Brinck, T.; Lane, P.; Paulsen, K.; Politzer, P. J. Mol. Struct. (Theochem) 1994, 307, 55
34. Brinck, T.; Murray, J. S.; Politzer, P. Int. J. Quantum Chem. 1993, 48, 73
35. Gross, K. C.; Seybold, P. G.; Peralta-Inga, Z.; Murray, J. S.; Politzer, P. J. Org. Chem. 2001, 66, 6919
36. Ma, Y.; Gross, K. C.; Hollingsworth, C. A.; Seybold, P. G.; Murray, J. S. J. Mol. Model. 2004, 10, 235
37. Mohajeri, A.; Alipour, M. Struct. Chem. 2010, DOI: 10.1007/s11224-010- 9602-1
38. Liu, S.; Pedersen, L. G. J. Phys. Chem. A 2009, 113, 3648
39. Liu, S.; Schauer, C. K.; Pedersen, L. G. J. Chem. Phys. 2009, 131, 164107
40. Collette, T. W. TrAC. Trends. Anal. Chem. 1997, 16, 224
41. Peijnenburg, W. J. G. M. Pure Appl. Chem. 1991, 63, 1667
42. Tratnyek, P. G. In Perspectives in Environmental Chemistry; Macalady, D. L., Ed.; Oxford University Press: New York, 1998.
43. Garg, R.; Kapur, S.; Hansch, C. Med. Res. Rev. 2001, 21, 73
44. Selassie, C. D.; Garg, R.; Kapur, S.; Kurup, A.; Verma, R. P.; Mekapati, S. B.; Hansch, C. Chem. Rev. 2002, 102, 2585
45. Ren, S.; Kim, H. J. Chem. Inf. Comput. Sci. 2003, 43, 2106
46. Popelier, P.; Smith, P. J. Eur. J. Med. Chem. 2006, 41, 862
47. Loader, R. J.; Singh, N.; OMalley, P. J.; Popelier, P. Bioorg. Med. Chem. Lett. 2006, 16, 1249
48. Roy, K.; Popelier, P. J. Phys. Org. Chem. 2009, 22, 186
49. Cork, D. G.; Hayashi, N. Bull. Chem. Soc. Jpn. 1993, 66, 1583
50. Hemmateenejad, B.; Mohajeri, A. J. Comput. Chem. 2008, 29, 266
51. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
52. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1998, 37, 785
53. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision E.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
54. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, 1990.
55. Biegler-Konig, F.; Bader, R. F. W. AIM 2000, Version 2. University of Applied Science, Bielefeld, Germany.
56. Gross, K. C.; Seybold, P. G.; Hadad, C. M. Int. J. Quantum Chem. 2002, 90, 445