Correlation and prediction of the refractive indices of polymers by QSPR

Journal of Chemical Information and Computer Sciences

Volumn 38, Issue 6, 1998, Pages 1171-1176

  Katritzky, Alan R ^a   Sild, Sulev ^a,b   Karelson, Mati ^b  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF TARTU   (Estonia)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; COMPUTER SIMULATION; EXTRAPOLATION; LIGHT SCATTERING; MATHEMATICAL MODELS; OPTICAL CORRELATION; OPTICAL VARIABLES MEASUREMENT; POLYMERS;

AMORPHOUS HOMOPOLYMERS; DILUTE POLYMER SOLUTIONS; MOLECULAR REFRACTION; MOLECULAR VOLUME DATA; OPTICAL DISPERSION; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP; QUANTUM CHEMICAL DESCRIPTORS;

REFRACTIVE INDEX;

EID: 0032203065     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980087w     Document Type: Article

References (20)

1. Van Krevelen, D. W. In Properties of Polymers: Correlation with Chemical Structure; Elsevier: Amsterdam, 1972; Chapter 11, p 195.
2. Askadskii, A. A. Structure-Property Relationships in Polymers: A Quantitative Analysis. Polym. Sci., Ser. B. 1995, 37, 66-88.
3. Agrawal, A. K.; Jenekhe, S. A. Thin-Film Processing and Optical Properties of Conjugated Rigid-Rod Polyquinolines for Nonlinear Optical Applications. Chem. Mater. 1992, 4, 95-104.
4. Yang, C.-J.; Jenekhe, S. A. Group Contribution to Molar Refraction and Refractive Index of Conjugated Polymers. Chem. Mater. 1995, 7, 1276-1285.
5. Bicerano, J. In Prediction of Polymer Properties, 2nd ed.; Marcel Dekker: New York, 1996.
6. Mekenyan, O.; Dimitrov, S.; Bonchev, D. Graph-Theoretical Approach to the Calculation of Physico-Chemical Properties of Polymers. Eur. Polym. J. 1983, 19, 1185-1193.
7. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. CODESSA, Reference Manual, University of Florida, 1994.
8. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. QSPR: The Correlation and Quantitative Prediction of Chemical and Physical Properties from Structure. Chem. Soc. Rev. 1995, 279-287.
9. Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M.Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics. J. Phys. Chem. 1996, 100, 10400-10407.
10. Katritzky, A. R.; Maran, U.; Karelson, M.; Lobanov, V. S. Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. J. Chem. Inf. Comput. Sci. 1997, 37, 913-919.
11. Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O.; Karelson, M. Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. J. Colloid Interface Sci. 1997, 187, 113-120.
12. Katritzky, A. R.; Rachwal, P.; Law, K. W.; Karelson, M.; Lobanov, V. S. Prediction of Polymer Glass Transition Temperatures Using a General Quantitative Structure-Property Relationship Treatment. J. Chem. Inf. Comput. Sci. 1996, 36, 879-884.
13. Katritzky, A. R.; Sild, S.; Lobanov, V.; Karelson, M. QSPR Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. J. Chem. Inf. Comput. Sci. 1997, accepted.
14. Katritzky, A. R.;Sild, S.; Karelson, M. A General QSPR Treatment of the Refractive Index of Organic Compounds. J. Chem. Inf. Comput. Sci. 1998, submitted.
15. PCMODEL User Manual; Serena Software: 1992.
16. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. AMI: A New General Purpose Quantum Mechanical Molecular Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
17. Stewart, J. J. P. MOPAC 6.0; 1989; QCPE No. 455.
18. Kier, L. B.; Hall, L. H. In Molecular Connectivity in Structure-Activity Analysis; Research Studies Press Ltd.: Letchworth, 1986.
19. Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Quantum-Chemical Descriptors in QSAR/QSPR Studies. Chem. Rev. 1996, 96, 1027-1043.
20. Hervé, P.; Vandamme, L. K. J. General Relation Between Refractive Index and Energy Gap in Semiconductors. Infrared Phys. Technol. 1994, 35, 609-615.