Molecular modeling and FTIR study for K, Na, Ca and Mg coordination with organic acid

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 3, 2009, Pages 682-685

  Ibrahim, Medhat ^a  

^a NATIONAL RESEARCH CENTRE   (Egypt)

Author keywords

Ab initio; Acetate group; Humic acid; Molecular modeling; Vibrational spectra

Indexed keywords

AB INITIO; ACETATE GROUP; FT-IR STUDY; HEAT OF FORMATION; HUMIC ACID; LOWER FREQUENCIES; OPTIMIZED GEOMETRIES; PH VALUE; SURROUNDING ENVIRONMENT;

BIOLOGICAL MATERIALS; BOND LENGTH; CALCIUM; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR MODELING; MOLECULAR SPECTROSCOPY; PH EFFECTS; SODIUM; SPECTROSCOPIC ANALYSIS; THERMOCHEMISTRY; VIBRATIONAL SPECTRA;

ORGANIC ACIDS;

EID: 66249086539     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1094     Document Type: Article

References (24)

1. J. Drozd and J. Weber, The Role of Humic Substances in the Ecosystem and in Environmental Protection, PTSH, Wrochaw (1996).
2. P. McCarthy, R. L. Malcolm, C. E. Clapp, and P. R. Bloom, W: American Society of Agronomy, Soil Science of America, Madison (1990), pp. 1-12.112.5
3. D. Mcknight and G. Aiken, Aquatic Humic Substances, Ecology and Biochemistry, edited by D. Hessen and L. Tranvik, Springer-Verlag, New York (1998).
4. F. J. Stevenson, Humus Chemistry Genesis, Composition, Reactions, 2nd edn., Wiely, New York (1994).
5. S. A. Jansen, J. M. Varnum, S. Kolla, M. D. Paciolla, L. T. Sien, Jr., S. Nwabara, E. A. Ghabbour, A. Fataaftah, and G. Davies, Role of Humis Substances in Ecosystem and in Environmental Protection, edited by J. Drozd, S. S. Gonat, N. Sensesi, and J. Weber, Polish Society of Humic Substances, Wroclaw, Poland (1997), p. 741.
6. C. G. Arnold, A. Ciani, S. R. Muller, A. Amirbahman, and R. P. Schwazenbach, Environ. Sci. Technol. 32, 2976 (1998).
7. A. K. Pandey, S. D. Pandey, and V. Misra, Ecotoxicology and Enivronmental Safty 47, 195 (2000).
8. K. Ito and H. J. Bernstein, Symposium of Molecular Structure, Columbus, Okio (1955).
9. M. Nara, H. Torii, and M. Tasumi, J. Phys. Chem. 100, 19812 (1996).
10. Z. Dega-Szafran, Z. Kosturkiewicz, E. Nowak, M. Petryna, and M. Szafran, J. Mol Struct. 613, 37 (2002).
11. T. Nakabayashi, H. Sato, F. Hirata, and N. J. Nishi, J. Phys. Chem. A 105, 245 (2001).
12. R. Q. Zhang, N. B. Wong, S. T. Lee, R. S. Zhu, and K. L. Han, Chem. Phys. Lett. 319, 213 (2000).
13. A. Burneau, F. Genin, and F. Quiles, Phys. Chem. Chem. Phys. 2, 5020 (2000).
14. M. Ibrahim and E. Koglin, Acta. Chim. Slov. 51, 453 (2004).
15. M. Ibrahim and K. El-Nagar, Bull. NRC. Egypt 29, 100 (2004).
16. M. Ibrahim and H. El-Haes, Int. J. Environment and Pollution 23, 417 (2005).
17. M. Ibrahim and M. Abdel-Aal, Int. J. Environment and Pollution 35, 99, In press.
18. K. Vermoehlen, H. Lewandowski, H.-D. Narres, and E. Koglin, Colloids and Surfaces A: Physicochemical and Engineering Aspects 170, 181 (2000).
19. M. Ibrahim, A. Nada, and D.-E. Kamal, Indian J. Pure Appl. Phys. 43, 911 (2005).
20. M. Ibrahim, A. J. Hameed, and A. Jalbout, Appl. Spectrosc. 62, 306 (2008).
21. M. Ibrahim and E. Koglin, Bull. NRC. Egypt 29, 129 (2004).
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA (1998).
23. J. B. Foresman and A. Frisch, Computational Models and Model Chemistry, 2nd edn., Gaussian Inc. (1996), Chap. 1.
24. B. C. Smith, Infrared Spectral Interpretation: A Systematic Approach, CRC Press LLC, New York (1999).