Prediction of the Q-e parameters from radical structures

Colloid and Polymer Science

Volumn 288, Issue 9, 2010, Pages 951-958

  Yu, Xinliang ^a   Wang, Xueye ^b   Li, Bo ^a  

^a HUNAN INSTITUTE OF ENGINEERING   (China)

^b XIANGTAN UNIVERSITY   (China)

Author keywords

Artificial neural network; Density functional theory; QSPR; Quantum chemical descriptors; Radical; Reactivity parameters

Indexed keywords

ARTIFICIAL NEURAL NETWORK; DENSITY FUNCTIONALS; QSPR; QUANTUM CHEMICAL DESCRIPTORS; RADICAL; REACTIVITY PARAMETERS;

FORECASTING; LINEAR REGRESSION; NEURAL NETWORKS;

DENSITY FUNCTIONAL THEORY;

1 VINYL 2 PYRROLIDINONE; 1,3 BUTADIENE; ACRYLIC ACID; ACRYLIC ACID BUTYL ESTER; ACRYLIC ACID METHYL ESTER; MONOMER; N VINYLCAPROLACTAM; STYRENE; UNCLASSIFIED DRUG; VINYL 2 CHLOROETHYLETHER; VINYL ACETATE; VINYL BENZOATE; VINYL BROMIDE; VINYL BUTYLETHER; VINYL BUTYRATE; VINYL DERIVATIVE; VINYL DODECYLETHER; VINYL ETHER; VINYL FORMATE; VINYL ISOBUTYLETHER; VINYL ISOBUTYLSULFIDE; VINYL ISOTHIOCYANATE; VINYL METHYLSULFIDE; VINYL OCTADECYLETHER; VINYL OCTYLETHER; VINYL PELARGONATE; VINYL STEARATE; VINYL TERT BUTYLSULFIDE; VINYL THIOLACETATE;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; MULTIPLE REGRESSION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; STATISTICAL MODEL;

EID: 77956476611     PISSN: 0303402X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00396-010-2215-9     Document Type: Article

References (23)

1. Alfrey T, Price CC (1947) J Polym Sci 2:101
2. Zhan CG, Dixon DA (2002) J Phys Chem A 106:10311
3. Semchikov YuD (1990) Vysokomolek Soedin A 32:243
4. Greenly RL (1980) J Macromolec Sci Chem 4:427
5. Toropov AA, Kudyshkin VO, Voropaeva NL, Ruban IN, Rashidova SSh (2004) J Struct Chem 45:945-950
6. Yu XL, Liu WQ, Liu F, Wang XY (2008) J Mol Model 14:1065
7. Yu XL, Yi B, Wang XY (2008) Eur Polym J 44:3997
8. Karelson M, Lobanov VS, Katritzky AR (1996) Chem Rev 96:1027
9. Brandrup J, Immergut EH, Grulke EA (1999) Polymer handbook, 4th edn. Wiley, New York
10. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford
11. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, MonTgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (2003) Gaussian 03, Revision B.05. Gaussian Inc, Pittsburgh
12. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
13. Cioslowski J (1989) J Am Chem Soc 111:8333
14. Yu XL, Yi B, Wang XY (2007) J Comput Chem 28:2336
15. Bansal R, Karthikeyan C, Narayana Moorthy NSH, Trivedi P ARKIVOC (2007) xv: 66
16. Liu WQ, Cao CZ (2009) Colloid Polym Sci 287:811
17. Zhang Z, Friedrich K (2003) Compos Sci Technol 63:2029
18. Tang QY, Feng MG (2002) Practical statistics and DPS Data Processing System. Science, Beijing
19. Yu XL, Yi B, Liu F, Wang XY (2008) React Funct Polym 68:1557
20. Rogers SC, Mackrodt WC, Davis TP (1994) Polymer 35:1258
21. Davis TP, Rogers SC (1994) Macromol Theory Simul 3:905
22. Zhou Z, Parr RG (1990) J Am Chem Soc 112:5720
23. Lewis DFV, Ioannides C, Parke DV (1994) Xenobiotica 24:401