메뉴 건너뛰기




Volumn 47, Issue 3, 2012, Pages 450-462

Prediction of subcooled vapor pressures (log PL) of 399 polychlorinated trans-azoxybenzenes by using the QSPR and ANN approach

Author keywords

biocides; environmental fate; herbicides; physical chemical partitioning coefficients; pollution; Polychlorinated azoxybenzenes; POPs

Indexed keywords

BIOCIDES; HERBICIDES; NEURAL NETWORKS; ORGANIC POLLUTANTS; POLLUTION; QUANTUM CHEMISTRY; VAPOR PRESSURE;

EID: 84857173024     PISSN: 10934529     EISSN: 15324117     Source Type: Journal    
DOI: 10.1080/10934529.2012.646142     Document Type: Article
Times cited : (5)

References (76)
  • 1
    • 85059405135 scopus 로고    scopus 로고
    • Global contamination trends of persistent chemicals: An Overview
    • Edited by: Loganathan, B. G. and Lam, P. K.S. Boca Raton, Florida, USA: CRC Press
    • Loganatham, B. G. Global contamination trends of persistent chemicals: An Overview. In Global Contamination Trends of Persistent Chemicals, Edited by: Loganathan, B. G. and Lam, P. K.S. 3-29. Boca Raton, Florida, USA: CRC Press.
    • Global Contamination Trends of Persistent Chemicals , pp. 3-29
    • Loganatham, B.G.1
  • 3
    • 0018365822 scopus 로고
    • 3,3,4,4-Tetrachloroazobenzene as a contaminant in commercial propanil
    • Bunce, N. J., Corke, C. T., Merrick, R. L., and, Bright, J. H. 1979. 3,3,4,4-Tetrachloroazobenzene as a contaminant in commercial propanil. Chemosphere, 8: 283-284.
    • (1979) Chemosphere , vol.8 , pp. 283-284
    • Bunce, N.J.1    Corke, C.T.2    Merrick, R.L.3    Bright, J.H.4
  • 4
    • 0027240614 scopus 로고
    • Levels of 3,3',4,4'-tetrachloroazobenzene in herbicides and bulk reagents
    • DOI 10.1016/0045-6535(93)90342-3
    • Hashimoto, S., Schneider, S., and, Morita, M. 1993. Levels of 3,3,4,4-tetrachloroazobenzene in herbicides and bulk reagents. Chemosphere, 26: 2161-2165. (Pubitemid 23232373)
    • (1993) Chemosphere , vol.26 , Issue.12 , pp. 2161-2165
    • Hashimoto, S.1    Schneider, S.2    Morita, M.3
  • 5
    • 0019511305 scopus 로고
    • Tetrachloroazobenzene in 3,4-dichloroaniline and its herbicidal derivatives: Propanil, diuron, linuron, and neburon
    • Hill, R. H., Rollen, Z. J., Groce, D. F., and, Needham, L. L. 1981. Tetrachloroazobenzene in 3,4-dichloroaniline and its herbicidal derivatives: Propanil, Diuron, Linuron, and Neburon. Arch. Environ. Health, 36: 11-14. (Pubitemid 11152493)
    • (1981) Archives of Environmental Health , vol.36 , Issue.1 , pp. 11-14
    • Hill Jr., R.H.1    Rollen, Z.J.2    Kimbrough, R.D.3
  • 8
    • 0017148990 scopus 로고
    • 3,4,3,4-Tetrachloro azoxybenzene and azobenzene: Potent inducers of aryl hydrocarbon hydroxylase
    • Poland, A., Glover, E., Kende, A. S., DeCamp, M., and, Giandomenico, C. M. 1976. 3,4,3,4-Tetrachloro azoxybenzene and azobenzene: Potent inducers of aryl hydrocarbon hydroxylase. Science, 194: 627-630.
    • (1976) Science , vol.194 , pp. 627-630
    • Poland, A.1    Glover, E.2    Kende, A.S.3    Decamp, M.4    Giandomenico, C.M.5
  • 13
  • 14
    • 84856432417 scopus 로고    scopus 로고
    • Temporal trends of selected chlorinated hydrocarbon pollutants in sediments of Kentucky Lake
    • Edited by: Loganathan, B. G. and Lam, P. K.S. Boca Raton, FL, USA: CRC Press
    • Sadi, B. B., and, Loganathan, B. Temporal trends of selected chlorinated hydrocarbon pollutants in sediments of Kentucky Lake. In Global Contamination Trends of Persistent Chemicals, Edited by: Loganathan, B. G. and Lam, P. K.S. 477-490. Boca Raton, FL, USA: CRC Press.
    • Global Contamination Trends of Persistent Chemicals , pp. 477-490
    • Sadi, B.B.1    Loganathan, B.2
  • 15
    • 0345033713 scopus 로고
    • Transformation of the herbicide methyl-N-(3,4-dichlorophenyl)-carbamate (Swep) in soil
    • Bartha, R., and, Pramer, D. 1969. Transformation of the herbicide methyl-N-(3,4-dichlorophenyl)-carbamate (Swep) in soil. Bull. Environm. Contam. Toxicol., 4 (4): 240-245.
    • (1969) Bull. Environm. Contam. Toxicol. , vol.4 , Issue.4 , pp. 240-245
    • Bartha, R.1    Pramer, D.2
  • 16
    • 0021369064 scopus 로고
    • Excretion and distribution of two occupational toxicants, tetrachloroazobenzene and tetrachloroazoxybenzene in the rat
    • DOI 10.1016/0300-483X(84)90025-8
    • Burant, C. F., and, Hsia, M. T.S. 1984. Excretion and distribution of two occupational toxicants, tetrachloroazobenzene and tertrachloroazoxy benzene in the rat. Toxicology, 29: 243-250. (Pubitemid 14183376)
    • (1984) Toxicology , vol.29 , Issue.3 , pp. 243-250
    • Burant, C.F.1    Hsia, M.T.S.2
  • 17
    • 0000550750 scopus 로고
    • 3,3,4,4-Tetrachloroazoxybenzene from 3,4-dichloroaniline in microbial culture
    • Kaufman, D. D., Plimmer, J. R., Iwan, J., and, Klingebiel, U. I. 1972. 3,3,4,4-Tetrachloroazoxybenzene from 3,4-dichloroaniline in microbial culture. J. Agric. Food Chem., 20: 916-919.
    • (1972) J. Agric. Food Chem. , vol.20 , pp. 916-919
    • Kaufman, D.D.1    Plimmer, J.R.2    Iwan, J.3    Klingebiel, U.I.4
  • 18
    • 0016709360 scopus 로고
    • Beitrge zur kologischen Chemi Ci: Reaktionsverhalten von 3,4 Dichloranilin und 3,4 Dichlorphenol in Lsung, als Festkrper und in der Gasphase bei UV-Bestrahlung
    • 1975
    • Mansour, M., Parlar, H., and, Korte, F. 1975. Beitrge zur kologischen Chemi Ci: Reaktionsverhalten von 3,4 Dichloranilin und 3,4 Dichlorphenol in Lsung, als Festkrper und in der Gasphase bei UV-Bestrahlung. Chemosphere, 4: 235-240. 1975
    • (1975) Chemosphere , vol.4 , pp. 235-240
    • Mansour, M.1    Parlar, H.2    Korte, F.3
  • 19
  • 20
    • 0020010617 scopus 로고
    • 2,3,7,8-Tetrachlorodibenzo- p -dioxin and related halogenated aromatic hydrocarbons: Examination of the mechanism of toxicity
    • Poland, A., and, Knutson, J. C. 1982. 2,3,7,8-Tetrachlorodibenzo- p -dioxin and related halogenated aromatic hydrocarbons: Examination of the mechanism of toxicity. Ann. Rev. Pharm. Toxicol., 22: 517-554.
    • (1982) Ann. Rev. Pharm. Toxicol. , vol.22 , pp. 517-554
    • Poland, A.1    Knutson, J.C.2
  • 21
    • 0028853195 scopus 로고
    • Bioaccumulation and toxic effects of elevated levels of 3,3,4,4-tetrachloroazobenzene (3,3,4,4-TCAB) towards aquatic organisms. III: Bioaccumulation and toxic effects of detrital 3,3,4,4-TCAB on the aquatic snail, Indohiramakigai (Indoplanorbis exustus)
    • Allison, M., and, Morita, M. 1995. Bioaccumulation and toxic effects of elevated levels of 3,3,4,4-tetrachloroazobenzene (3,3,4,4-TCAB) towards aquatic organisms. III: Bioaccumulation and toxic effects of detrital 3,3,4,4-TCAB on the aquatic snail, Indohiramakigai (Indoplanorbis exustus). Chemosphere, 30: 233-242.
    • (1995) Chemosphere , vol.30 , pp. 233-242
    • Allison, M.1    Morita, M.2
  • 22
    • 0021126474 scopus 로고
    • Fate of 3,3,4,4-tetrachloroazoxybenzene in soybean plants grown in treated soils
    • Worebey, B. L. 1984. Fate of 3,3,4,4-tetrachloroazoxybenzene in soybean plants grown in treated soils. Chemosphere, 13: 1103-1111.
    • (1984) Chemosphere , vol.13 , pp. 1103-1111
    • Worebey, B.L.1
  • 23
    • 0032419268 scopus 로고    scopus 로고
    • Neutrophil activation by polychlorinated biphenyls: Structure-activity relationship
    • DOI 10.1006/toxs.1998.2551
    • Brown, A., Olivero, J., Holdan, W., and, Ganey, P. 1998. Neutrophil activation by polychlorinated biphenyls: structure-activity relationships. Toxicol. Sci., 46: 308-316. (Pubitemid 29069615)
    • (1998) Toxicological Sciences , vol.46 , Issue.2 , pp. 308-316
    • Brown, A.P.1    Olivero-Verbel, J.2    Holdan, W.L.3    Ganey, P.E.4
  • 24
    • 85041125268 scopus 로고    scopus 로고
    • Chloronaphthalenes as food-chain contaminants: A review
    • DOI 10.1080/02652030310001615195
    • Falandysz, J. 2003. Chloronaphthalenes as food-chain contaminants: A review. Food Addit. Contam., 20: 995-1014. (Pubitemid 38081413)
    • (2003) Food Additives and Contaminants , vol.20 , Issue.11 , pp. 995-1014
    • Falandysz, J.1
  • 26
    • 77950951241 scopus 로고    scopus 로고
    • Modification of an environmental survillance program to monitor PCDD/Fs and metals around a municipal solid waste incinerator
    • Vilavert, L., Nadal, M., Mari, M., Schuhmacher, M., and, Domingo, J. L. 2009. Modification of an environmental survillance program to monitor PCDD/Fs and metals around a municipal solid waste incinerator. J. Environ. Sci. Health Part A, 44 (13): 1343-1352.
    • (2009) J. Environ. Sci. Health Part A , vol.44 , Issue.13 , pp. 1343-1352
    • Vilavert, L.1    Nadal, M.2    Mari, M.3    Schuhmacher, M.4    Domingo, J.L.5
  • 28
    • 13844281250 scopus 로고    scopus 로고
    • Computational estimation of logarithm of n -octanol/air partition coefficient and subcooled vapour pressures of 75 chloronaphthalene congeners
    • Puzyn, T., and, Falandysz, J. 2005. Computational estimation of logarithm of n -octanol/air partition coefficient and subcooled vapour pressures of 75 chloronaphthalene congeners. Atmos. Environ., 39: 1439-1446.
    • (2005) Atmos. Environ. , vol.39 , pp. 1439-1446
    • Puzyn, T.1    Falandysz, J.2
  • 29
    • 33644859248 scopus 로고    scopus 로고
    • Prediction of environmental partition coefficients and the Henry's law constants for 135 congeners of chlorodibenzothiophene
    • DOI 10.1016/j.chemosphere.2005.07.055, PII S004565350500929X
    • Puzyn, T., Rostkowski, P., wieczkowski, A., Jdrusiak, A., and, Falandysz, J. 2006. Prediction of environmental partition coefficients and the Henry's law constans for 135 congeners of chlorodibenzothiophene. Chemosphere, 62: 1817-1828. (Pubitemid 43374919)
    • (2006) Chemosphere , vol.62 , Issue.11 , pp. 1817-1828
    • Puzyn, T.1    Rostkowski, P.2    Swieczkowski, A.3    Jedrusiak, A.4    Falandysz, J.5
  • 30
    • 77952568847 scopus 로고    scopus 로고
    • Congener-specific organic carbon-normalized soil and sediment-water partitioning coefficients for the C 1 through C 8 perfluoroalkyl carboxylic and sulfonic acids
    • Rayne, S., and, Forest, K. 2009. Congener-specific organic carbon-normalized soil and sediment-water partitioning coefficients for the C 1 through C 8 perfluoroalkyl carboxylic and sulfonic acids. J. Environ. Sci. Health Part A, 44 (13): 1374-1387.
    • (2009) J. Environ. Sci. Health Part A , vol.44 , Issue.13 , pp. 1374-1387
    • Rayne, S.1    Forest, K.2
  • 31
    • 77955005618 scopus 로고    scopus 로고
    • PK a values of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs)
    • Rayne, S., and, Forest, K. 2010. pK a values of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs). J. Environ. Sci. Health Part A, 45 (11): 1322-1346.
    • (2010) J. Environ. Sci. Health Part A , vol.45 , Issue.11 , pp. 1322-1346
    • Rayne, S.1    Forest, K.2
  • 32
    • 0040633082 scopus 로고    scopus 로고
    • Thermodynamic and Physico-Chemical Descriptors of Chloronaphthalenes: An Attempt to Select Features Explaining Environmental Behaviour and Specific Toxic Effects of These Compounds
    • Falandysz, J., Puzyn, T., Szymanowska, B., Kawano, M., Markuszewski, M., Kaliszan, R., Skurski, O., Baejowski, J., and, Wakimoto, T. 2001. Thermodynamic and physico-chemical descriptors of chloronaphthalenes: an attempt to select features explaining environmental behavior and specific toxic effects of these compounds. Pol. J. Environ. Stud., 10 (4): 217-235. (Pubitemid 33680672)
    • (2001) Polish Journal of Environmental Studies , vol.10 , Issue.4 , pp. 217-235
    • Falandysz, J.1    Puzyn, T.2    Szymanowska, B.3    Kawano, M.4    Markuszewski, M.5    Kaliszan, R.6    Skurski, P.7    Blazejowski, J.8    Wakimoto, T.9
  • 33
    • 33847658256 scopus 로고    scopus 로고
    • QSPR modeling of partition coefficients and Henry's Law constants for 75 chloronaphthalene congeners by means of six chemometrical approaches - A comparative study
    • Puzyn, T., and, Falandysz, J. 2007. QSPR modeling of partition coefficients and Henry's Law constants for 75 chloronaphthalene congeners by means of six chemometrical approaches-a comparative study. J. Phys. Chem. Ref. Data, 36 (1): 203-214.
    • (2007) J. Phys. Chem. Ref. Data , vol.36 , Issue.1 , pp. 203-214
    • Puzyn, T.1    Falandysz, J.2
  • 35
    • 77952558727 scopus 로고    scopus 로고
    • A new class of perfluorinated acid contaminants: Primary and secondary substituted perfluoroalkyl sulfonamides are acidic at environmentally and toxicologically relevant pH values
    • Rayne, S., and, Forest, K. 2009. A new class of perfluorinated acid contaminants: Primary and secondary substituted perfluoroalkyl sulfonamides are acidic at environmentally and toxicologically relevant pH values. J. Environ. Sci. Health Part A, 44 (13): 1388-1399.
    • (2009) J. Environ. Sci. Health Part A , vol.44 , Issue.13 , pp. 1388-1399
    • Rayne, S.1    Forest, K.2
  • 36
    • 77649329611 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners
    • Rayne, S., and, Forest, K. 2010. Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners. J. Environ. Sci. Health Part A, 45 (3): 355-362.
    • (2010) J. Environ. Sci. Health Part A , vol.45 , Issue.3 , pp. 355-362
    • Rayne, S.1    Forest, K.2
  • 37
    • 77951251440 scopus 로고    scopus 로고
    • Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions and sulfonamide groups
    • Rayne, S., and, Forest, K. 2010. Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions and sulfonamide groups. J. Environ. Sci. Health Part A, 45 (4): 432-446.
    • (2010) J. Environ. Sci. Health Part A , vol.45 , Issue.4 , pp. 432-446
    • Rayne, S.1    Forest, K.2
  • 38
    • 79952032580 scopus 로고    scopus 로고
    • D ow and K aw,eff vs. K ow and K aw: Acid/base ionization effects on partitioning properties and screening commercial chemicals for long-range transport and bioaccumulation potential
    • Rayne, S., and, Forest, K. 2010. D ow and K aw,eff vs. K ow and K aw: Acid/base ionization effects on partitioning properties and screening commercial chemicals for long-range transport and bioaccumulation potential. J. Environ. Sci. Health Part A, 45 (12): 1550-1594.
    • (2010) J. Environ. Sci. Health Part A , vol.45 , Issue.12 , pp. 1550-1594
    • Rayne, S.1    Forest, K.2
  • 39
    • 84859354142 scopus 로고    scopus 로고
    • Use of quantitative-structure property relationship (QSPR) and artificial neural network (ANN) based approaches for estimating the octanol-water partition coefficients of the 209 chlorinated trans -azobenzene congeners
    • accepted
    • Wilczyska-Piliszek, A., Piliszek, S., and, Falandysz, J. 2012. Use of quantitative-structure property relationship (QSPR) and artificial neural network (ANN) based approaches for estimating the octanol-water partition coefficients of the 209 chlorinated trans -azobenzene congeners. J. Environ. Sci. Health Part B, 47. accepted
    • (2012) J. Environ. Sci. Health Part B , vol.47
    • Wilczyska-Piliszek, A.1    Piliszek, S.2    Falandysz, J.3
  • 40
    • 84855801755 scopus 로고    scopus 로고
    • N -octanol-water partition coefficients (log K OW) of 399 congeners of polychlorinated azoxybenzenes (PCAOBs) determined by QSPR and ANN based approach
    • Pliszek, S., Wilczyska-Piliszek, A., and, Falandysz, J. 2011. N -octanol-water partition coefficients (log K OW) of 399 congeners of polychlorinated azoxybenzenes (PCAOBs) determined by QSPR and ANN based approach. J. Environ. Sci. Health Part A, 46 (14): 1748-1762.
    • (2011) J. Environ. Sci. Health Part A , vol.46 , Issue.14 , pp. 1748-1762
    • Pliszek, S.1    Wilczyska-Piliszek, A.2    Falandysz, J.3
  • 41
    • 84859339752 scopus 로고    scopus 로고
    • The aqueous solubility of some herbicidal by-side toxic impurities: Predicted data of the 399 chlorinated trans -azoxybenzene congeners
    • accepted
    • Pliszek, S., Wilczyska-Piliszek, A., and, Falandysz, J. 2012. The aqueous solubility of some herbicidal by-side toxic impurities: Predicted data of the 399 chlorinated trans -azoxybenzene congeners. J. Environ. Sci. Health Part B, 47. accepted
    • (2012) J. Environ. Sci. Health Part B , vol.47
    • Pliszek, S.1    Wilczyska-Piliszek, A.2    Falandysz, J.3
  • 42
    • 84856450804 scopus 로고    scopus 로고
    • QSAR and ANN for the estimation of water solubility of 209 polychlorinated trans -azobenzenes
    • accepted
    • Wilczyska-Piliszek, A., Pliszek, S., and, Falandysz, J. 2012. QSAR and ANN for the estimation of water solubility of 209 polychlorinated trans -azobenzenes. J. Environ. Sci. Health Part A, 47. accepted
    • (2012) J. Environ. Sci. Health Part A , vol.47
    • Wilczyska-Piliszek, A.1    Pliszek, S.2    Falandysz, J.3
  • 44
  • 45
    • 33745750911 scopus 로고    scopus 로고
    • Statistica neural network PL. Kraków: StatSoft Polska Sp. z o.o
    • Statistica neural network PL. 2001. Kurs uytkowania programu na przykadach, Kraków: StatSoft Polska Sp. z o.o.
    • (2001) Kurs Uytkowania Programu Na Przykadach
  • 46
    • 84857180334 scopus 로고    scopus 로고
    • http://www.cmbi.ru.nl/molden/
  • 47
    • 84857151204 scopus 로고    scopus 로고
    • http://www.brothersoft.com/acd-chemsketch-133131.html
  • 48
    • 84857154563 scopus 로고    scopus 로고
    • http://www.gaussian.com/g-tech/g-ur/m-basis-sets.htm
  • 49
    • 0141509423 scopus 로고
    • Contracted Gaussian-basis sets for molecular calculations. 1. 2nd row atoms, Z = 11-18
    • McLean, A. D., and, Chandler, G. S. 1980. Contracted Gaussian-basis sets for molecular calculations. 1. 2nd row atoms, Z = 11-18. J. Chem. Phys., 72: 5639-5648.
    • (1980) J. Chem. Phys. , vol.72 , pp. 5639-5648
    • McLean, A.D.1    Chandler, G.S.2
  • 50
    • 26844534384 scopus 로고
    • Self-consistent molecular orbital methods. 20. Basis set for correlated wave-functions
    • Raghavachari, K., Binkley, J. S., Seeger, R., and, Pople, J. A. 1980. Self-consistent molecular orbital methods. 20. Basis set for correlated wave-functions. J. Chem. Phys., 72: 650-654.
    • (1980) J. Chem. Phys. , vol.72 , pp. 650-654
    • Raghavachari, K.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 51
    • 0001689196 scopus 로고    scopus 로고
    • Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
    • Blaudeau, J.-P., McGrath, M. P., Curtiss, L. A., and, Radom, L. 1997. Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca. J. Chem. Phys., 107: 5016-5021. (Pubitemid 127560673)
    • (1997) Journal of Chemical Physics , vol.107 , Issue.13 , pp. 5016-5021
    • Blaudeau, J.-P.1    McGrath, M.P.2    Curtiss, L.A.3    Radom, L.4
  • 52
    • 0005867244 scopus 로고
    • Gaussian basis set for molecular wave functions containing third-row atoms
    • Wachters, J. H. 1970. Gaussian basis set for molecular wave functions containing third-row atoms. J. Chem. Phys., 52: 1033
    • (1970) J. Chem. Phys. , vol.52 , pp. 1033
    • Wachters, J.H.1
  • 53
    • 10144223417 scopus 로고
    • Gaussian basis sets for molecular calculationsRepresentation of 3D orbitals in transition-metal atoms
    • Hay, P. J. 1977. Gaussian basis sets for molecular calculationsRepresentation of 3D orbitals in transition-metal atoms. J. Chem. Phys.6, 66: 4377-4384.
    • (1977) J. Chem. Phys.6 , vol.66 , pp. 4377-4384
    • Hay, P.J.1
  • 54
    • 21544443397 scopus 로고
    • Highly correlated systems: Excitation energies of first row transition metals Sc-Cu
    • Raghavachari, K., and, Trucks, G. W. 1989. Highly correlated systems: Excitation energies of first row transition metals Sc-Cu. J. Chem. Phys., 91: 1062-1065.
    • (1989) J. Chem. Phys. , vol.91 , pp. 1062-1065
    • Raghavachari, K.1    Trucks, G.W.2
  • 55
    • 84934460107 scopus 로고
    • Compact contracted basis-sets for 3rd-row atoms - GA-KR
    • Binning, R. C. Jr., and, Curtiss, L. A. 1990. Compact contracted basis-sets for 3rd-row atoms-GA-KR. J. Comp. Chem., 11: 1206-1216.
    • (1990) J. Comp. Chem. , vol.11 , pp. 1206-1216
    • Binning Jr., R.C.1    Curtiss, L.A.2
  • 56
    • 0011414218 scopus 로고
    • Extension of Gaussian-1 (G1) theory to bromine-containing molecules
    • McGrath, M. P., and, Radom, L. 1991. Extension of Gaussian-1 (G1) theory to bromine-containing molecules. J. Chem. Phys., 94: 511-516.
    • (1991) J. Chem. Phys. , vol.94 , pp. 511-516
    • McGrath, M.P.1    Radom, L.2
  • 59
    • 84857180340 scopus 로고    scopus 로고
    • MOPAC. Tokyo, Japan: Stewart, Fujitsu Limited
    • MOPAC. 2006. Version 1.0, J.J.P, Tokyo, Japan: Stewart, Fujitsu Limited.
    • (2006) Version 1.0, J.J.P
  • 60
    • 33745597056 scopus 로고    scopus 로고
    • RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
    • DOI 10.1002/jcc.20425
    • Rocha, G. B., Freire, R. O., Sima, A. M., and, Stewart, J. J.P. 2006. RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comp. Chem., 27 (10): 1101-1111. (Pubitemid 43989803)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.10 , pp. 1101-1111
    • Rocha, G.B.1    Freire, R.O.2    Simas, A.M.3    Stewart, J.J.P.4
  • 61
    • 84857151205 scopus 로고    scopus 로고
    • http://www.rm1.sparkle.pro.br/rm1-software/mopac2009
  • 62
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
    • DOI 10.1007/s00894-007-0233-4
    • Stewart, J. J.P. 2007. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements. J. Mol. Mod., 13: 1173-1213. (Pubitemid 47629446)
    • (2007) Journal of Molecular Modeling , vol.13 , Issue.12 , pp. 1173-1213
    • Stewart, J.J.P.1
  • 63
    • 0000160445 scopus 로고
    • MNDO calculations on hydrogen bonds. Modified function for core-core repulsion
    • Burstein, K. Y., and, Isaew, A. N. 1984. MNDO calculations on hydrogen bonds. Modified function for core-core repulsion. Theor. Chim. Acta, 64: 397-401.
    • (1984) Theor. Chim. Acta , vol.64 , pp. 397-401
    • Burstein, K.Y.1    Isaew, A.N.2
  • 67
    • 0004143128 scopus 로고
    • Warszawa: Pastwowe Wydawnictwo Naukowe
    • Pigo, K., and, Ruziewicz, Z. 1980. Chemia fizyczna, Warszawa: Pastwowe Wydawnictwo Naukowe.
    • (1980) Chemia Fizyczna
    • Pigo, K.1    Ruziewicz, Z.2
  • 71
    • 11744256643 scopus 로고
    • Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent
    • Tomasi, J., and, Persico, M. 1994. Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent. Chem. Rev., 94: 2027-2094. (Pubitemid 124000195)
    • (1994) Chemical Reviews , vol.94 , Issue.7 , pp. 2027-2094
    • Tomasi, J.1    Persico, M.2
  • 72
    • 0022135674 scopus 로고
    • Hardness, softness, and the fuki function in the electronic theory of metals and catalysis
    • Yang, W., and, Parr, R. G. 1985. Hardness, softness, and the fuki function in the electronic theory of metals and catalysis. Proc. Nat. Acad. Sci. USA, 82: 6723-6726.
    • (1985) Proc. Nat. Acad. Sci. USA , vol.82 , pp. 6723-6726
    • Yang, W.1    Parr, R.G.2
  • 73
    • 0038281434 scopus 로고    scopus 로고
    • Ionization potential, electron affinity, electronegativity, hardness, and electron exciation energy: Molecular properties from density functional theory orbital energies
    • Zhan, C.-G., Nichols, J. A., and, Dixon, D. A. 2003. Ionization potential, electron affinity, electronegativity, hardness, and electron exciation energy: Molecular properties from density functional theory orbital energies. J. Phys. Chem. A, 107 (20): 4184-4195.
    • (2003) J. Phys. Chem. A , vol.107 , Issue.20 , pp. 4184-4195
    • Zhan, C.-G.1    Nichols, J.A.2    Dixon, D.A.3
  • 74
    • 46849092149 scopus 로고    scopus 로고
    • Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes
    • Alparone, A., Librando, V., and, Minniti, Z. 2008. Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes. Chem. Phys. Lett., 460: 151-154.
    • (2008) Chem. Phys. Lett. , vol.460 , pp. 151-154
    • Alparone, A.1    Librando, V.2    Minniti, Z.3
  • 75
    • 57349187855 scopus 로고    scopus 로고
    • Electronic dipole polarizabilities of polychlorinated dibenzofurans and semiempirical PM6 level performance
    • Alparone, A., and, Librando, V. 2009. Electronic dipole polarizabilities of polychlorinated dibenzofurans and semiempirical PM6 level performance. J. Mol. Str. Theochem., 894: 128
    • (2009) J. Mol. Str. Theochem. , vol.894 , pp. 128
    • Alparone, A.1    Librando, V.2
  • 76
    • 0029659543 scopus 로고    scopus 로고
    • Tracking the distribution of persistent organic pollutants
    • Wania, F., and, Mackay, D. 1996. Tracking the distribution of persistent organic pollutants. Environ. Sci. Technol., 30: 390A-396A. (Pubitemid 27127765)
    • (1996) Environmental Science and Technology , vol.30 , Issue.9
    • Wania, F.1    Mackay, D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.