Molecular volume calculation using AM1 semi-empirical method toward diffusion coefficients and electrophoretic mobility estimates in aqueous solution

Journal of Molecular Structure: THEOCHEM

Volumn 730, Issue 1-3, 2005, Pages 111-120

  La Scalea, Mauro A ^a   Souza Menezes, Carla M ^a   Ferreira, Elizabeth I ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

AM1 semi empirical method; Diffusion coefficients; Electrophoretic mobility; LeBas molar volume; Molecular volume

Indexed keywords

EID: 26444503750     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.05.030     Document Type: Article

References (33)

1. J.A. Schramke, S.F. Murphy, W.J. Doucette, and W.D. Hintze Chemosphere 38 1999 2381
2. L.A.M. van der Wielen, M. Zomerdijk, J. Houwers, and K.Ch.A.M. Luybe Chem. Eng. J. 66 1997 111
3. W.Y. Fei, and H.-J. Bart Chem. Eng. Proc. 40 2001 531
4. D.F. Othmer, and M.S. Thakar Ind. Eng. Chem. 45 1953 589
5. C.R. Wilke, and P. Chang A.I.Ch.E. J. 1 1955 264
6. W. Hayduk, and H. Laudie A.I.Ch.E. J. 20 1974 611
7. J.T. Edwards J. Chem. Educ. 47 1970 261
8. J. Simons, and A.B. Ponter Can. J. Chem. Eng. 53 1975 541
9. R. Niesner, and A. Heintz J. Chem. Eng. Data 45 2000 1121
10. R.H. Perry, and C.H. Chilton Chemical Engineers' Handbook fifth ed. 1973 Mc Graw-Hill London
11. A.J. Bard, and L.R. Faulkner Electrochemical Methods. Fundamentals and Applications 1980 Wiley New York
12. C.M.A. Brett, and A.M.O. Brett Electrochemistry. Principles, Methods, and Applications 1996 Oxford University Press Oxford
13. S. Fu, L. Dongmei, and C.A. Lucy Analyst 123 1998 1487
14. B.E. Poling, J.M. Prausnitz, and J.P. O'Connell The Properties of Gases and Liquids 2001 McGraw-Hill New York
15. L. Lepori, and P. Gianni J. Solid Chem. 29 2000 405
16. W.J. Spillane, G.G. Birch, M.G.B. Drew, and I. Bartolo J. Chem. Soc., Perkin Trans. 2 1992 497
17. D. Michael, P. Mingos, A.L. Rohl, and J. Burgess J. Chem. Dalton Trans. 3 1993 423
18. S. Fu, and C.A. Lucy Anal. Chem. 70 1998 173
19. Y.H. Zhao, M.H. Abraham, and A.M. Zissimos J. Org. Chem. 68 2003 7368
20. H.-D. Höltje, and G. Folkers R. Manhold H. Kubinyi H. Timmerman Methods and Principles in Medicinal Chemistry 1996 VCH Weinheim pp. 23-26
21. M.J.S. Dewar, E.G. Zoebisch, E.F. Heally, and J.J.P. Stweart J. Am. Chem. Soc. 107 1985 3902
22. M.W. Lehmann, P. Singh, and D.H. Evans J. Electroanal. Chem. 549 2003 137
23. P.C. Chen, and J.C. Wu Comput. Chem. 25 2001 117
24. P.C. Chen, J.C. Wu, and S.C. Chen Comput. Chem. 25 2001 439
25. J.M. Karle, A.K. Bhattacharjee, and J.L. Vennerstrom J. Chem. Crystallogr. 32 2002 133
26. C.C. Chambers, C.J. Hawkins, C.J. Cramer, and J. Truhlar J. Phys. Chem. 100 1996 16385
27. J.K. Labanowski, Molecular Modeling, in: http://www.ccl.net/cca/ documents/molecular-modeling/, accessed in April 2005.
28. J.H. Gorrel, and J.T. Dubois Trans. Faraday Soc. 63 1967 347
29. J.G. Liu, G.S. Luo, S. Pan, and J.D. Wang Chem. Eng. Proc. 43 2004 43
30. New Mexico Environment Departament, Physical and chemical properties of contaminants of concern, Table 4-3, in: http://www.nmenv.state.nm.us/ust/docs/ gui-table4-3.doc, accessed in January 2005.
31. A.S. Baranski, W.R. Fawcett, and C.M. Gilbert Anal. Chem. 57 1984 166
32. H. Hikita, H. Ishikawa, K. Uku, and T. Murakami J. Chem. Eng. Data 25 1980 324
33. Texas Natural Resource Conservation Commission, Petroleum Storage Tanks, Protective concentrations in groundwater for construction worker exposure, IOM-081297, Table B, 1997, in: http://www.tnrcc.state.tx.us/permitting/remed/ rpr/constgw.pdf, accessed in January 2005.