Modeling diamagnetic susceptibilities of organic compounds with a novel connectivity index

Industrial and Engineering Chemistry Research

Volumn 47, Issue 7, 2008, Pages 2428-2433

  Mu, Lailong ^a   Feng, Changjun ^b   He, Hongmei ^b  

^a JIANGSU NORMAL UNIVERSITY   (China)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

GRAPH THEORY; MAGNETIC SUSCEPTIBILITY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

ATOMIC VALENCE CONNECTIVITIES; DIAMAGNETIC SUSCEPTIBILITIES;

ORGANIC COMPOUNDS;

GRAPH THEORY; MAGNETIC SUSCEPTIBILITY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS;

EID: 42349092736     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie071232a     Document Type: Article

References (50)

1. Atkins, A. T. Physical Chemistry, 3rd Edition; Oxford University Press: Oxford, U.K., 1986; p 699.
2. Sellwood, P. W. Magnetochemistry; Interscience: New York, 1956.
3. Dorfman, Ya. G. Diamagnetism and the Chemical Bond; Arnold Publishers, Ltd.: London, 1965.
4. Vulfsan, S. G. Molecular Magnetochemistry; Gordon & Breach: Amsterdam, 1998.
5. 3 Compared to Benzene Using the Exaltation of Magnetic Susceptibility Criterion and a Comparison of Calculated and Experimental NMR Chemical Shifts in These Compounds. J. Am. Chem. Soc. 1996, 118, 7345-7352.
6. Ania, F.; Balta-Calleja, F. J. Principles and Applications of Diamagnetism in Polymers. Stud. Phys. Theor. Chem. 1992, 77, 527-554.
7. Katsuki, A.; Tokunaga, R.; Watanabe, S.; Tanimoto, Y. The Effect of High Magnetic Field on the Growth of Benzophenone. Chem. Lett. 1996, 607-608.
8. McCarthy, M. J.; Zion, B.; Chen, P.; Ablett, S.; Darke, A. H.; Lillford, P. J. Diamagnetic Susceptibility Changes in Apple Tissue after Bruising. J. Sci. Food Agrie. 1995, 67, 13-20.
9. Ligabue, A.; Soncini, A.; Lazzeretti, P. The Leap-Frog Effect of Ring Currents in Benzene. J. Am. Chem. Soc. 2002, 124 (9), 2008-2014.
10. Putz, M. V.; Russo, N.; Sicilia, E. Atomic Radii Scale and Related Size Properties from Density Functional Electronegativity Formulation. J. Phys. Chem. A. 2003, 107 (28), 5461-5465.
11. Hameka, H. F. Theory of Diamagnetic Susceptibility of Alkanes. J. Chem. Phys. 1961, 34, 1996-2000.
12. O'Sullivan, P. S.; Hameka, H. F. A Semiempirical Theory of Diamagnetic Susceptibilities with Particular Emphasis on Oxygen-Containing Organic Molecules. J. Am. Chem. Soc. 1970, 92, 25-32.
13. O'Sullivan, P. S.; Hameka, H. F. A Semiempirical Description of the Diamagnetic Susceptibilities of Aromatic Molecules. J. Am. Chem. Soc. 1970, 92, 1821-1824.
14. Stockham, M. E.; Hameka, H. F. Semiempirical Magnetic Susceptibilities of Benzene Derivatives. J. Am. Chem. Soc. 1972, 94, 4076-4078.
15. Haley, L. V.; Hameka, H. F. Semiempirical Magnetic Susceptibilities of Nitrogen-containing heterocycles. J. Am. Chem. Soc. 1974, 96, 2020-2024.
16. Randić, M. Graph theoretical analysis of diamagnetic susceptibilities of alkanes and alkenes. Chem. Phys. Lett. 1978, 53, 602-605.
17. Segal, G. A. Semiempirical Methods of Electronic Structure Calculation: Applications. Part B. Modem Theoretical Chemistry; Plenum: New York, 1977; Vol. 8.
18. Pollock, E. L.; Runge, K. J. Path Integral Study of Magnetic Response: Excitonic and Biexcitonic Diamagnetism in Semiconductor Quantum Dots. J. Chem. Phys. 1992, 96, 674-680.
19. Romera, E.; Dehesa, J. S. Weizsaecker Energy of Many-Electron Systems. Phys. Rev. A 1994, 50, 256-266.
20. Sulzbach, H. M.; Schleyer, P. v. R.; Jiao, H. J.; Xie, Y. M.; Schaefer, H. F. A [10]Annulene Isomer May Be Aromatic, After All! J. Am. Chem. Soc. 1995, 117, 1369-1373.
21. De Luca, G.; Russo, N.; Sicilia, E.; Toscano, M. Molecular Quadrupole Moments, Second Moments, and Diamagnetic Susceptibility Evaluation Using the Generalized Gradient Approximation in the Framework of Gaussian Density Functional Method. J. Chem. Phys. 1996, 105, 3206-3210.
22. King, J. W.; Molnar, S. P. Correlation of Organic Diamagnetic Susceptibility with Structure via the Integrated Molecular Transform. Int. J. Quant. Chem. 1997, 64, 635-645.
23. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976.
24. Schmalz, T. G.; Klein, D. J.; Sandleback, B. L. Chemical Graph Theoretical Cluster Expansion and Diamagnetic Susceptibility. J. Chem. Inf. Comput. Sci. 1992, 32, 54-57.
25. Li, L. F.; Zhang, Y.; You, X. Z. Molecular Topological Index and its Applications. 4. Relationships with the Diamagnetic Susceptibilities of Alkyl-IVA Group Organometallic Halides. J. Chem. Inf. Comput. Sci. 1995, 35, 697-700.
26. Estrada, E. Modelling the Diamagnetic Susceptibility of Organic Compounds by a Sub-structural graph-theoretical Approach. J. Chem. Soc., Faraday Trans. 1998, 94, 1407-1410.
27. Estrada, E.; Gutierrez, Y. Modeling Chromatographic Parameters by a Novel Graph Theoretical Sub-structural Approach. J. Chromatogr., A 1999, 858, 187-199.
28. Estrada, E.; Gutierrez, Y.; González, H. Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach. J. Chem. Inf. Comput. Sci. 2000, 40, 1386-1399.
29. You, X.-Z. Structure and Properties of Coordination Compounds; Science Press: Beijing, PRC, 1992.
30. Wiener, H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17-20.
31. Randić, M. Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
32. Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure-Activity Analysis; Research Studies: Letchworth, England, 1986.
33. Klein, D. J. Chemical Graph-Theoretic Cluster Expansions. Int. J. Quant. Chem. 1986, S20, 153-171.
34. Balaban, A. T. Using Real Number as Vertex Invariants for Third-Generation Topological Indexes. J. Chem. Inf. Comput. Sci. 1992, 32, 23-28.
35. Mu, L. L.; Feng, C. J. Topological Research on Standard Entropies of Alkali and Alkaline Earth Metal Compounds. Chin. J. Chem. Phys. 2003, 16, 19-24.
36. Feng, C. J. The Connection Index of Average Energy Level for Valence Electron and Its Applications. Chin. J. Chem. Phys. 2000, 13, 66-70.
37. Feng, C. J. Studies on the Relationships between the Quantitative Structure and Physico-Chemical Properties for the Inorganic Compounds. Chin. J. Anal. Sci. 2002, 18, 27-32.
38. Feng, C. J. Estimating and Predicting Lattice Energies of Inorganic Compounds with Connectivity Indices. Chin. J. Mol Sci. 1999, 15, 223-228.
39. Feng, C. J.; Chen, Y. A Novel Structural Parameter for QSPR Study of Halides. Chin. J. Mol Sci. 2000, 16, 177-183.
40. Mu, L. L.; Feng, C. J.; He, H. M. Topological Research on Lattice Energies for Inorganic Compounds. MATCH Commun. Math. Comput. Chem. 2006, 56, 97-111.
41. Mu, L. L.; He, H. M.; Feng, C. J. Lattice Energy Estimation for Complex Inorganic Ionic Crystal. Chin. J. Chem. 2006, 24, 855-861.
42. Qing, Z. L.; Feng, C. J. The Topological Research on Lattice Energy and Magnetic Susceptibility for Alkaline Earth Metal Halide. Chin. J. Anal Sci. 2002, 18 (4), 303-305.
43. Feng, C. J.; Yang, W. H. Topological Research on the Molar Magnetic Susceptibility of Alkali Metal Compounds. Chin. J. Chem. Res. 2005, 16 (2), 88-92.
44. Mu, L. L.; Feng, C. J.; He, H. M. Topological Research on Molar Diamagnetic Susceptibilities for Inorganic Compounds. MATCH Commun. Math. Comput. Chem. 2007, 58 (3), 591-607.
45. Mu, L. L.; He, H. M.; Feng, C. J. Quantitative Structure Property Relations (QSPR) for Predicting Molar Diamagnetic Susceptibilities, χm, of Inorganic Compounds. Chin. J. Chem. 2007, 25, 743-750.
46. Li, G. Y. A new graduation of orbital electronegativity. Chin. Univ. Chem. 2006, 16 (5), 57-61.
47. David, R. L.; Grace, B.; Lev, I. B.; Robert, N. G.; Henry, V. K.; Kozo, K.; Gerd, R.; Dana, L. R.; Daniel, Z. CRC Handbook of Chemistry and Physics, 85th Ed.; CRC Press: Boca Raton, FL, 2002; pp 4-143-4-148
48. Yao, Y.-B.; Xie, T.; Gao, Y.-M. Handbook of Physical Chemistry, Shanghai Science and Technology Press: Shanghai, PRC, 1985; pp 247-276.
49. Lawrence, V. H.; Hendrik, F. H. Semiempirical magnetic susceptibilities of nitrogen-containing heterocycles. J. Am. Chem. Soc. 1974, 96 (7), 2020-2024.
50. Hyp, J. D. J.; James, D. W.; John, L. L. Diamagnetic susceptibility exaltation in hydrocarbons. J. Am. Chem. Soc. 1969, 91 (8), 1991-1998.