A method of computing the PI index of benzenoid hydrocarbons using orthogonal cuts

Journal of Mathematical Chemistry

Volumn 42, Issue 1, 2007, Pages 37-45

  John, Peter E ^a   Khadikar, Padmakar V ^b   Singh, Jyoti ^c  

^a ILMENAU UNIVERSITY OF TECHNOLOGY   (Germany)

^b Laxmi Pest and Fumigation Pvt Ltd   (India)

^c A P S UNIVERSITY   (India)

Author keywords

Benzenoid hydrocarbons; Cuts in benzenoid graphs

Indexed keywords

EID: 34250347180     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10910-006-9100-2     Document Type: Article

References (40)

1. R. Todeschini and V. Consodni, Handbook of Molecular Descriptors (Willy-VCH, Weinheim, 2000).
2. H. Wiener, Structural determination of Paraffin boiling points, J. Am. Chem. Soc. 69 (1947) 17-20.
3. H. Wiener, Correlation: a heat of isomerization and differences in heats of vaporization of isomers, among the paraffin hydrocarbons, J. Am. Chem. Soc. 69 (1947) 2636-2638.
4. H. Wiener, Influence of interatomic forces on paraffin properties, J. Chem. phys. 15 (1947) 766-767.
5. H. Wiener, Relationship of physical property of isomeric alkanes to molecular structure surface tension, specific dispersion and critical solution of temperature in aniline, J. Phys. Colloid chem. 52 (1948) 1082-1089.
6. H. Wiener, Vapour-pressure temperature relations among the branched paraffin hydrocarbons, J. Phys. Chem. 52 (1948) 425-430.
7. Z. Mihalic, D. Veljan, D. Amic, S. Nikolic, D.Liavsic and N. Trinajstic, The distance matrix in chemistry, J. Math. Chem. 11 (1992) 223-258.
8. I. Gutman, Y.N. Yeh, S. Lee and Y.L. Luo, Some recent results in the theory of the Wiener number, Indian J. Chem. 32A (1993) 651-661.
9. I. Gutman and O.E. Polansky, Mathematical Concepts in Organic Chemistry (Springer-Verlag, Berlin, 1986).
10. I. Gutman, A formula for the Wiener number of tree and its extension to graphs containing ' cycles, Graph Theory Notes NY 27 (1994) 9-15.
11. P.V. Khadikar, N.V. Deshpande, P.P. Kale, A. Dabrynin, I. Gutman and G. Domotor, The Szeged index and an analogy with the wiener index, J. Chem. Inf. Comput. Sci. 35 (1995) 545-550.
12. P.V. Khadikar, P.P. Kale, N.V. Deshpande, S. Karmarkar and V.K. Agrawal, Szeged indices of hexagonal chains, Commun. Math. Comput. Chem. (MATCH) 43 (2001) 7-15.
13. P.V. Khadikar, On a novel structural descriptor PI, Nat. Acad. Sci. Lett. 23 (2000) 113-118.
14. P.V. Khadikar, S. Karmarkar and V.K. Agrawal, A novel PI index and its applications to QSPR/QSAR studies, J. Chem. Inf. Comput. Sci. 41 (2001) 934-949.
15. V.K. Agrawal and P.V. Khadikar, QSAR prediction of toxicity of nitrobenzene, Biorg. Med. Chem. 9 (2001) 3035-3040.
16. P.V. Khadikar, P.P. Kale, N.V. Deshpande, S. Karmarkar and V.K. Agrawal, Novel PI indices of hexagonal chains, J. Math. Chem. 29 (2001) 143-150.
17. S. Singh, S. Joshi, A. Shrivastava and P.V. Khadikar, A novel method for estimating motor octane number (MON) - a structure-property relationship approach, J. Sci. Ind. Res. 61 (2002) 961-965.
18. n) in alkanes and cycloalkanes, Indian J. Chem. 41A (2002) 2065-2067.
19. P.V. Khadikar, S. Karmarkar and R.G. Varma, On the estimation of PI index of polyacenes, Acta Chim. Slov. 49 (2002) 755-771.
20. P.V. Khadikar, V.K. Agrawal and S. Karmarkar, Prediction of lipophilicity of polyacenes using quantitative structure-activity relationships, Bioorg. Med. Chem. 10 (2002) 3499-3507.
21. P.V. Khadikar, S. Karmarkar, S. Singh and A. Shrivastava, Use of the PI index in predicting toxicity of nitrobenzene derivatives, Bioorg. Med. Chem. 10 (2002) 3163-3170.
22. P.V. Khadikar, S. Singh and A. Shrivastava, Novel estimation of lipophilic behavior of polychlorinated biphenyls, Bioorg. Med. Chem. Lett. 12 (2002) 1125-1128.
23. P.V. Khadikar, A. Phadnis and A. Shrivastava, QSAR study on toxicity to aqueous organism using PI index, Bioorg. Med. Chem. 10 (2002) 1181-1188.
24. P.V. Khadikar, D. Mandloi, A.V. Bajaj and S. Joshi, QSAR study on solubility of alkanes in water and their partition coefficients in different solvent system using PI index, Bioorg. Med. Chem. Lett. 13 (2003) 419-422.
25. P.V. Khadikar, S. Singh, D. Mandloi, S. Joshi and A.V. Bajaj, QSAR study on bioconcentration factor (BCF) of polyhalogenated biphenyls using the PI index, Bioorg. Med. Chem. 11 (2003) 5045-5050.
26. P.V. Khadikar, S. Joshi, A.V. Bajaj and D. Mandloi, Correlations between the BenzeneCharacAcenes or Helicenes and simple molecular descriptors, Bioorg. Med. Chem. Lett. 14 (2004) 1187-1191.
27. 13C NMR chemical shifts on carbinol carbon atoms, Bioorg. Med. Chem. 12 (2004) 1793-1798.
28. M. Jaiswal, P.V. Khadikar and C.T. Supuran, QSAR study on CA inhibitory activity of disulfonamides: effect of halogen substitution, Bioorg. Med. Chem. 12 (2004) 2477-2482.
29. M. Jaiswal and P.V. Khadikar, QSAR study on tadpole narcosis using PI index: a case of heterogeneous set of compounds, Bioorg. Med. Chem. 12 (2004) 1731-1736.
30. M. Jaiswal, P.V. Khadikar, A. Scozzafava and C.T. Supuran, Carbonic anhydrase inhibitors: the first QSAR study on inhibition of tumor associated isoenzyme IX with aromatic and heterocyclic-sulfonamides, Bioorg. Med. Chem. Lett. 14 (2004) 3280-3290.
31. P.V. Khadikar, S. Singh, M. Jaiswal and M. Mandoli, Topological estimation of electronic absorption bands of arene absorption spectra as a tool for modeling their toxicity and environmental pollution, Bioorg. Med. Chem. Lett. 14 (2004) 4795-4801.
32. M. Jaiswal, P.V. Khadikar and C.T. Supuran, Topolagical modeling of lipophilicity diureti activity and carbonic inhibition activity of benzenesulfonamides: a molecular connectivity approach, Bioorg. Med. Chem. Lett. 14 (2004) 5661-5666.
33. P.V. Khadikar, V. Shama, S. Karmarkar and C.T. Supuran, QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II, Bioorg. Med. Chem. Lett. 15 (2005) 923-930.
34. P.V. Khadikar, V. Sharma, S. Karmarkar and C.T. Supuran, Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitory activity and related parameters, Bioorg. Med. Chem. Lett. 15 (2005) 931-936.
35. 13C NMR shifts: a case of benzene derivatives, J. Indian Chem. Soc. 82 (2005) 247-249.
36. A.R. Ashrafi and A. Loghman, PI index of armchair polyhex nanotubes (Personal communication).
37. M. Jaiswal, P.V. Khadikar, D. Mandoli, M. Gupta, S. Karmarkar and R.S. Sisodia, Bioinformatics, India 3 (2002) 47-58.
38. 8(S) nanotubes (Personal communication).
39. A.R. Ashrafi and A. Logman, PI index of zig-zag polyhex nanotubes (Personal communication).
40. P.V. Khadikar, D. Mandloi and A.V. Bajaj, Novel applications of PI index in estimating organic reactivity-: CH: Acidity, s-Character and steric Energes, Oxid. Commun. 27 (2004) 23-28.