메뉴 건너뛰기




Volumn 43, Issue 3, 2007, Pages 989-995

Prediction of dielectric constants and glass transition temperatures of polymers by quantitative structure property relationships

Author keywords

Dielectric constants; Glass transition temperatures; Polymer; QSPR; Quantum chemical descriptor

Indexed keywords

CORRELATION METHODS; GLASS TRANSITION; MATHEMATICAL MODELS; PERMITTIVITY; PROBABILITY DENSITY FUNCTION; SUPERCONDUCTING TRANSITION TEMPERATURE;

EID: 33847029122     PISSN: 00143057     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.eurpolymj.2006.12.029     Document Type: Article
Times cited : (34)

References (36)
  • 1
    • 0032427442 scopus 로고    scopus 로고
    • Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates
    • Ulmer II C.W., Smith D.A., Sumpter B.G., and Noid D.I. Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates. Comput Theor Polym Sci 8 (1998) 311
    • (1998) Comput Theor Polym Sci , vol.8 , pp. 311
    • Ulmer II, C.W.1    Smith, D.A.2    Sumpter, B.G.3    Noid, D.I.4
  • 2
    • 25844480546 scopus 로고    scopus 로고
    • QSPR studies of polyvinyls by density functional theory
    • Yu X.L., Wang X.Y., Gao J.W., Li X.B., and Wang H.L. QSPR studies of polyvinyls by density functional theory. Polymer 46 (2005) 9443
    • (2005) Polymer , vol.46 , pp. 9443
    • Yu, X.L.1    Wang, X.Y.2    Gao, J.W.3    Li, X.B.4    Wang, H.L.5
  • 3
    • 0001728908 scopus 로고    scopus 로고
    • Quantum-chemical descriptors in QSAR/QSPR studies
    • Karelson M., Lobanov V.S., and Katritzky A.R. Quantum-chemical descriptors in QSAR/QSPR studies. Chem Rev 96 (1996) 1027
    • (1996) Chem Rev , vol.96 , pp. 1027
    • Karelson, M.1    Lobanov, V.S.2    Katritzky, A.R.3
  • 6
    • 0030572095 scopus 로고    scopus 로고
    • Influence of free volume change on the relative permittivity and refractive index in fluoropolyimides
    • Gareth H., Guiliana T., and Alfred V. Influence of free volume change on the relative permittivity and refractive index in fluoropolyimides. Macromolecules 29 (1996) 3453
    • (1996) Macromolecules , vol.29 , pp. 3453
    • Gareth, H.1    Guiliana, T.2    Alfred, V.3
  • 7
    • 0001217715 scopus 로고    scopus 로고
    • Improved quantitative structure property relationships for the prediction of dielectric constants for a set of diverse compounds by subsetting of the data set
    • Schweitzer R.C., and Morris J.B. Improved quantitative structure property relationships for the prediction of dielectric constants for a set of diverse compounds by subsetting of the data set. J Chem Inf Comput Sci 40 (2000) 1253
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 1253
    • Schweitzer, R.C.1    Morris, J.B.2
  • 9
    • 0033022104 scopus 로고    scopus 로고
    • The development of a quantitative structure property relationship (QSPR) for the prediction of dielectric constants using neural networks
    • Schweitzer R.C., and Morris J.B. The development of a quantitative structure property relationship (QSPR) for the prediction of dielectric constants using neural networks. Anal Chim Acta 384 (1999) 285
    • (1999) Anal Chim Acta , vol.384 , pp. 285
    • Schweitzer, R.C.1    Morris, J.B.2
  • 10
    • 0036522895 scopus 로고    scopus 로고
    • A general QSPR treatment for dielectric constants of organic compounds
    • Sild S., and Karelson M. A general QSPR treatment for dielectric constants of organic compounds. J Chem Inf Comput Sci 42 (2002) 360
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 360
    • Sild, S.1    Karelson, M.2
  • 12
    • 0031238387 scopus 로고    scopus 로고
    • A novel approach toward the prediction of the glass transition temperature:application of the EVM model, a designer QSPR equation for the prediction of acrylate and methacrylate polymers
    • Camelio P., Cypcar C.C., Lazzeri V., and Waegell B. A novel approach toward the prediction of the glass transition temperature:application of the EVM model, a designer QSPR equation for the prediction of acrylate and methacrylate polymers. J Polym Sci Part A: Polym Chem 35 13 (1997) 2579
    • (1997) J Polym Sci Part A: Polym Chem , vol.35 , Issue.13 , pp. 2579
    • Camelio, P.1    Cypcar, C.C.2    Lazzeri, V.3    Waegell, B.4
  • 14
    • 0032028350 scopus 로고    scopus 로고
    • Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers
    • Katritzky A.R., Sild S., Lobanov V., and Karelson M. Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers. J Chem Inf Comput Sci 38 (1998) 300
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 300
    • Katritzky, A.R.1    Sild, S.2    Lobanov, V.3    Karelson, M.4
  • 16
    • 0001379475 scopus 로고    scopus 로고
    • Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment
    • Katritzky A.R., Rachwal P., Law K.W., Karelson M., and Lobanov V.S. Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment. J Chem Inf Comput Sci 36 (1996) 879
    • (1996) J Chem Inf Comput Sci , vol.36 , pp. 879
    • Katritzky, A.R.1    Rachwal, P.2    Law, K.W.3    Karelson, M.4    Lobanov, V.S.5
  • 17
    • 0037365387 scopus 로고    scopus 로고
    • Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers
    • Cao C.Z., and Lin Y.B. Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers. J Chem Inf Comput Sci 43 (2003) 643
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 643
    • Cao, C.Z.1    Lin, Y.B.2
  • 18
    • 0036522801 scopus 로고    scopus 로고
    • Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks
    • Mattioni B.E., and Jurs P.C. Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks. J Chem Inf Comput Sci 42 (2002) 232
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 232
    • Mattioni, B.E.1    Jurs, P.C.2
  • 19
    • 33847074474 scopus 로고    scopus 로고
    • National Institure for Materials Science, Polymer Database: http://polymer.nims.go.jp/PoLyInfo/.
  • 21
    • 31344469070 scopus 로고    scopus 로고
    • Prediction of glass transition temperatures for polystyrenes by a four-descriptors QSPR model
    • Yu X.L., Wang X.Y., Gao J.W., Li X.B., and Wang H.L. Prediction of glass transition temperatures for polystyrenes by a four-descriptors QSPR model. Macromol Theory Simul 15 (2006) 94
    • (2006) Macromol Theory Simul , vol.15 , pp. 94
    • Yu, X.L.1    Wang, X.Y.2    Gao, J.W.3    Li, X.B.4    Wang, H.L.5
  • 22
    • 0037075462 scopus 로고    scopus 로고
    • Prediction of indices of refraction and glass transition temperatures of linear polymers by using graph theoretical indices
    • Garci{dotless}́a-Domenech R., and de Julián-Ortiz J.V. Prediction of indices of refraction and glass transition temperatures of linear polymers by using graph theoretical indices. J Phys Chem B 106 (2002) 1501
    • (2002) J Phys Chem B , vol.106 , pp. 1501
    • García-Domenech, R.1    de Julián-Ortiz, J.V.2
  • 23
    • 33751213403 scopus 로고    scopus 로고
    • QSPR study of polychlorinated diphenyl ethers by molecular electronegativity distance vector (MEDV-4)
    • Sun L., Zhou L., Yu Y., Lan Y., and Li Z. QSPR study of polychlorinated diphenyl ethers by molecular electronegativity distance vector (MEDV-4). Chemosphere 66 (2007) 1039
    • (2007) Chemosphere , vol.66 , pp. 1039
    • Sun, L.1    Zhou, L.2    Yu, Y.3    Lan, Y.4    Li, Z.5
  • 24
    • 8844273256 scopus 로고    scopus 로고
    • Total and local (atom and atom type) molecular quadratic indices:significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications
    • Marrero-Ponce Y. Total and local (atom and atom type) molecular quadratic indices:significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications. Bioorg Med Chem 12 (2004) 6351
    • (2004) Bioorg Med Chem , vol.12 , pp. 6351
    • Marrero-Ponce, Y.1
  • 26
    • 0022075784 scopus 로고
    • Predicting glass transition temperatures of linear polymers, random copolymers, and cured reactive oligomers from chemical structure
    • Wiff D.R., Altieri M.S., and Goldfarb I.J. Predicting glass transition temperatures of linear polymers, random copolymers, and cured reactive oligomers from chemical structure. J Polym Sci Part B: Polym Phys 23 6 (1985) 1165
    • (1985) J Polym Sci Part B: Polym Phys , vol.23 , Issue.6 , pp. 1165
    • Wiff, D.R.1    Altieri, M.S.2    Goldfarb, I.J.3
  • 27
    • 0000965687 scopus 로고    scopus 로고
    • Structure, energetics, and dynamics of the nucleic acid base pairs:nonempirical ab initio calculations
    • Hobza P., and Sponer J. Structure, energetics, and dynamics of the nucleic acid base pairs:nonempirical ab initio calculations. Chem Rev 99 (1999) 3247
    • (1999) Chem Rev , vol.99 , pp. 3247
    • Hobza, P.1    Sponer, J.2
  • 28
    • 0032203065 scopus 로고    scopus 로고
    • Correlation and prediction of the refractive indices of polymers by QSPR
    • Katritzky A.R., Sild S., and Karelson M. Correlation and prediction of the refractive indices of polymers by QSPR. J Chem Inf Comput Sci 38 (1998) 1171
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 1171
    • Katritzky, A.R.1    Sild, S.2    Karelson, M.3
  • 29
    • 33847015098 scopus 로고    scopus 로고
    • Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 03, Revision B.05;Gaussian. Pittsburgh: PA, 2003.
  • 30
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98 (1993) 5648
    • (1993) J Chem Phys , vol.98 , pp. 5648
    • Becke, A.D.1
  • 31
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C., Yang W., and Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37 (1988) 785
    • (1988) Phys Rev B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 32
    • 33645949559 scopus 로고
    • Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
    • Francl M.M., Pietro W.J., Hehre W.J., Binkley J.S., Gordon M.S., and DeFrees D.J. Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements. J Chem Phys 77 7 (1982) 3654
    • (1982) J Chem Phys , vol.77 , Issue.7 , pp. 3654
    • Francl, M.M.1    Pietro, W.J.2    Hehre, W.J.3    Binkley, J.S.4    Gordon, M.S.5    DeFrees, D.J.6
  • 34
    • 0037066339 scopus 로고    scopus 로고
    • QSAR for dihydrofolate reductase inhibitors with molecular graph structural descriptors
    • Ovidiu I., Teodora I., and Daniel C.-B. QSAR for dihydrofolate reductase inhibitors with molecular graph structural descriptors. J Mol Struct (Theochem) 582 (2002) 39
    • (2002) J Mol Struct (Theochem) , vol.582 , pp. 39
    • Ovidiu, I.1    Teodora, I.2    Daniel, C.-B.3
  • 35
    • 15944404946 scopus 로고    scopus 로고
    • Support vector regression based QSPR for the prediction of some physicochemical properties of alkyl benzenes
    • Shansheng Y., Wencong L., Nianyi C., and Qiannan H. Support vector regression based QSPR for the prediction of some physicochemical properties of alkyl benzenes. J Mol Struct (Theochem) 719 (2005) 119
    • (2005) J Mol Struct (Theochem) , vol.719 , pp. 119
    • Shansheng, Y.1    Wencong, L.2    Nianyi, C.3    Qiannan, H.4
  • 36
    • 31344438329 scopus 로고    scopus 로고
    • Quantitative structure-property relationship studies of polymeric cohesive energy by density functional theory
    • Yu X.L., Wang X.Y., Gao J.W., Li X.B., and Wang H.L. Quantitative structure-property relationship studies of polymeric cohesive energy by density functional theory. J Polym Sci Part B: Polym Phys 44 (2006) 409
    • (2006) J Polym Sci Part B: Polym Phys , vol.44 , pp. 409
    • Yu, X.L.1    Wang, X.Y.2    Gao, J.W.3    Li, X.B.4    Wang, H.L.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.