Artificial neural network prediction of steric hindrance parameter of polymers

Chemical Papers

Volumn 63, Issue 4, 2009, Pages 432-437

  Yu, Xinliang ^a   Yu, Wenhao ^b   Yi, Bing ^a   Wang, Xueye ^c  

^a HUNAN INSTITUTE OF ENGINEERING   (China)

^b WUHAN UNIVERSITY   (China)

^c XIANGTAN UNIVERSITY   (China)

Author keywords

Artificial neural network; DFT; QSPR; Steric hindrance parameter

Indexed keywords

EID: 67650591039     PISSN: 03666352     EISSN: 13369075     Source Type: Journal    
DOI: 10.2478/s11696-009-0036-4     Document Type: Article

References (18)

1. A. D. Becke 1993 Density-functional thermochemistry III. The role of exact exchange The Journal of Chemical Physics 98 5648 5652
2. Bicerano, J. (1996). Prediction of polymer properties (2nd ed.). New York: Marcelar Dekker.
3. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery,Jr., J. A., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A. G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Gonzalez, C., & Pople, J. A. (2003). Gaussian 03, Revision B. 05. Pittsburgh, PA: Gaussian Inc.
4. M. Karelson V. S. Lobanov A. R. Katritzky 1996 Quantum-chemical descriptors in QSAR/QSPR studies Chemical Reviews 96 1027 1043 (Pubitemid 126641476)
5. C. Lee W. Yang R. G. Parr 1988 Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B37 785 789
6. W. Q. Liu P. G. Yi Z. L. Tang 2006 QSPR models for various properties of polymethacrylates based on quantum chemical descriptors QSAR & Combinatorial Science 25 936 943
7. I. Malík E. Sedlarova J. Csöllei F. Andriamainty J. Čižmarik 2007 Relationship between physicochemical properties, lipophilicity parameters, and local anesthetic activity of dibasic esters of phenylcarbamic acid Chemical Papers 61 206 213
8. Parr, R. G., & Wang, W. (1994) Density-functional theory of atoms and molecules, p. 352. New York: Oxford University Press.
9. R. G. Parr W. Wang 1995 Density-functional theory of the electronic structure of the molecules Annual Review of Physical Chemistry 46 701 728
10. Tang, Q. Y., & Feng, M. G. (2002). Practical statistics and DPS data processing system. Beijing: Science.
11. Z. Wang S. Wu 2007 Binding affinities and spectra of complexes formed by dehydrotetrapyrido[20]annulene and small molecules Chemical Papers 61 313 320
12. X. L. Yu B. Yi X. Y. Wang Z. M. Xie 2007 Correlation between the glass transition temperatures and multipole moments for polymers Chemical Physics 332 115 118
13. X. L. Yu B. Yi Z. M. Xie X. Y. Wang F. Liu 2007 Prediction of the conformational property for polymers using quantum chemical descriptors Chemometrics and Intelligent Laboratory Systems 87 247 251 (Pubitemid 46755423)
14. X. L. Yu Z. M. Xie B. Yi X. Y. Wang F. Liu 2007 Prediction of the thermal decomposition property of polymers using quantum chemical descriptors European Polymer Journal 43 818 823 (Pubitemid 46273429)
15. X. L. Yu B. Yi X.Y. Wang 2007 Prediction of refractive index of vinyl polymers by using density functional theory Journal of Computational Chemistry 28 2336 2341 (Pubitemid 47389145)
16. X. L. Yu B. Yi W. H. Yu X. Y. Wang 2008 DFT-based quantum theory QSPR studies of molar heat capacity and molar polarization of vinyl polymers Chemical Papers 62 623 629
17. X. L. Yu W. Q. Liu F. Liu X. Y. Wang 2008 DFT-based theoretical QSPR models of Q-e parameters for the prediction of reactivity in free-radical copolymerizations Journal of Molecular Modelling 14 1065 1070
18. X. L. Yu B. Yi F. Liu X. Y. Wang 2008 Prediction of the dielectric dissipation factor tan δ of polymers with an ANN model based on the DFT calculation Reactive and Functional Polymers 68 1557 1562