Science in China Series B: Chemistry

, Volume 43, Issue 3, pp 288–294 | Cite as

An improved molecular connectivity index

  • Xinhua Li
  • Qingsen Yu
  • Longguan Zhu


Through modification of the delta values of the molecular connectivity indexes, and connecting the quantum chemistry with topology method effectively, the molecular connectivity indexes are converted into quantum-topology indexes. The modified indexes not only keep all information obtained from the original molecular connectivity method but also have their own virtue in application, and at the same time make up some disadvantages of the quantum and molecular connectivity methods.


molecular connectivity quantum-topological index value of vertex 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Wang Liansheng, Zhi Zhengliang, Molecular Connectivity and Molecular Structure-Activity (in Chinese), Beijing: Environmental Scientific Press of China, 1992, 7–10.Google Scholar
  2. 2.
    Baber, R. F. W., Tal, Y., Anderson, S. G., Israel Jour. of Chem., 1980, 19: 8.Google Scholar
  3. 3.
    Yang Jia-an, Jiang Yuan-Sheng, The graphic character and thermodynamic properties of aliphatic alkanes (in Chinese), Acta Chemica Sinica, 1983, 41(10): 884.Google Scholar
  4. 4.
    Xu Lu, Chemometrical Method, Beijing: Science Press, 1985, 339–349.Google Scholar
  5. 5.
    Hall, L. H., Kier, L. B., Determination of topological equivalence in molecular graphs from the topological state, Quant. Struct-Act. Relat., 1990, 9: 115.CrossRefGoogle Scholar
  6. 6.
    Pogliani, L., Molecular connectivity model for determination of isoelectric point of amino acids, J. Pharm. Sci., 1992, 81(4): 334.CrossRefGoogle Scholar
  7. 7.
    Kier, L. B., Hall, L. H., Molecular Connectivity in Structure-Activity Analysis, Letchworth: Wiley, Research Studies Press, Ltd., 1986, 69–75.Google Scholar
  8. 8.
    Kier, L. B., Hall, L. H., Molecular Connectivity in Chemistry and Drug Research, New York: Academic, 1976, 2–5.Google Scholar
  9. 9.
    Li Xinhua, Zhu Longguan, Yu Qingsen, A novel molecular connectivity method, Acta Chimica Sinica (in Chinese), 1999, 57(10): 1088.Google Scholar
  10. 10.
    Galvez, J., Garcia, R., Salabert, M. T. et al., Charge indexes, new topological descriptions, J. Chem. Inf. Comput. Sci., 1994, 34: 520.CrossRefGoogle Scholar
  11. 11.
    Li Xinhua, Zhu Longguan, Yu Qingsen, A new method for modifing the heteroatoms’ delta values of molecular conectivity, Acta Chimica Sinica (in Chinese), 2000, 58(1): 13.Google Scholar
  12. 12.
    Zhu Longguan, Some methods of QSAR for medical molecules and the QSAR study on quinolone compounds, Ph.D. Thesis of Zhejiang University (in Chinese), 1995, 13.Google Scholar
  13. 13.
    Yang Feng, Yan Xiaoci, Ouyang Li et al., The improved valence connectivity topological index and its application δi comprison with δv in QSAR/QSPR of three systems, Journal of Chemical Physics, 1998, 11(3): 221.Google Scholar
  14. 14.
    Sangster, J., Octanol-water partition coefficients of simple organic compounds, J. Phys. Chem. Ref. Data, 1989, 18(3): 1111.CrossRefGoogle Scholar
  15. 15.
    Dean, J. A., Lange’s Handbook of Chemistry, 13th ed., New York: McGraw-Hill Book Company, 1985, 67–102.Google Scholar

Copyright information

© Science in China Press 2000

Authors and Affiliations

  1. 1.Department of ChemistryZhejiang UniversityHangzhouChina

Personalised recommendations