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Volumn 60, Issue 7, 2012, Pages 1776-1787

Iodine bonding stabilizes iodomethane in MIDAS pesticide. theoretical study of intermolecular interactions between iodomethane and chloropicrin

Author keywords

chloropicrin; halogen bonding; intermolecular bonding; methyl iodide; pesticide; soil fumigant; UHF instability

Indexed keywords

CHLOROPICRIN; HALOGEN BONDING; INTER-MOLECULAR BONDING; METHYL IODIDE; SOIL FUMIGANT;

EID: 84857389420     PISSN: 00218561     EISSN: 15205118     Source Type: Journal    
DOI: 10.1021/jf2037906     Document Type: Article
Times cited : (4)

References (90)
  • 1
    • 84857421462 scopus 로고    scopus 로고
    • U. S. Environmental Protection Agency. The Phase-out ofMethyl Bromide. (accessed 8/24/).
    • U. S. Environmental Protection Agency. The Phase-out ofMethyl Bromide. http://www.epa.gov/ozone/mbr/ (accessed 8/24/ 2011).
    • (2011)
  • 2
    • 0029664214 scopus 로고    scopus 로고
    • Observations of Near-Zero Ozone Concentrations over the Convective Pacific: Effects on Air Chemistry
    • Kley, D.; Crutzen, P. J.; Smit, H. G. J.; Vömel, H.; Oltmans, S. J.; Grassl, H.; Ramanathan, V. Observations of Near-Zero Ozone Concentrations Over the Convective Pacific: Effects on Air Chemistry Science 1996, 274, 230-233
    • (1996) Science , vol.274 , pp. 230-233
    • Kley, D.1    Crutzen, P.J.2    Smit, H.G.J.3    Vömel, H.4    Oltmans, S.J.5    Grassl, H.6    Ramanathan, V.7
  • 3
    • 84857402498 scopus 로고    scopus 로고
    • U. S. Environmental Protection Agency. Methyl Bromide Alternatives. (accessed 8/24/).
    • U. S. Environmental Protection Agency. Methyl Bromide Alternatives. http://www.epa.gov/ozone/mbr/alts.html (accessed 8/24/ 2011).
    • (2011)
  • 4
    • 84857435388 scopus 로고    scopus 로고
    • U. S. Environmental Protection Agency.Extension of Conditional Registration of Iodomethane (Methyl Iodide).Online at (accessed 8/24/).
    • U. S. Environmental Protection Agency.Extension of Conditional Registration of Iodomethane (Methyl Iodide).Online at http://www.epa.gov/ pesticides/factsheets/iodomethane-fs.htm (accessed 8/24/ 2011).
    • (2011)
  • 5
    • 55849150612 scopus 로고    scopus 로고
    • Methyl Iodide Saga Continues. EPA gives green light to soil fumigant, but California is still Assessing Risks
    • Erickson, B. E. Methyl Iodide Saga Continues. EPA gives green light to soil fumigant, but California is still Assessing Risks Chem. Eng. News 2008, 86, 28-30
    • (2008) Chem. Eng. News , vol.86 , pp. 28-30
    • Erickson, B.E.1
  • 6
    • 84857402505 scopus 로고    scopus 로고
    • U. S. Environmental Protection Agency.Press Release onPesticides and Toxic Chemicals. Soil Fumigant Pesticides Subject toNew Safety Measures. July 10, (. Online at (accessed 8/24/ 2011).
    • U. S. Environmental Protection Agency.Press Release onPesticides and Toxic Chemicals. Soil Fumigant Pesticides Subject toNew Safety Measures. July 10, (2008. Online at http:// http://www.epa.gov/newsroom/newsreleases. htm#subject (accessed 8/24/ 2011).
    • (2008)
  • 7
    • 70350703555 scopus 로고    scopus 로고
    • Methyl iodide, a fumigant under fire
    • Pelley, J. Methyl iodide, a fumigant under fire Environ. Sci. Technol. 2009, 43, 6898
    • (2009) Environ. Sci. Technol. , vol.43 , pp. 6898
    • Pelley, J.1
  • 8
    • 84857421472 scopus 로고    scopus 로고
    • The Midas Touch, the Midas Effect
    • March 10, Online at along with hyperlinks to background materials (accessed 8/24/ 2011).
    • Rubin, S.; Schmalz, D. The Midas Touch, The Midas Effect. Monterey County Weekly. March 10, 2011. Online at http://www.montereycountyweekly.com/news/ 2011/mar/10/midas-touch-midas-effect/ along with hyperlinks to background materials (accessed 8/24/ 2011).
    • (2011) Monterey County Weekly
    • Rubin, S.1    Schmalz, D.2
  • 9
    • 70350576870 scopus 로고    scopus 로고
    • Evaluation of possible modes of action for acute effects of methyl iodide in laboratory animals
    • Kirman, C. R.; Sweeney, L. M.; Gargas, M. L.; Kinzell, J. H. Evaluation of possible modes of action for acute effects of methyl iodide in laboratory animals Inhalation Toxicol. 2009, 21, 537-551
    • (2009) Inhalation Toxicol. , vol.21 , pp. 537-551
    • Kirman, C.R.1    Sweeney, L.M.2    Gargas, M.L.3    Kinzell, J.H.4
  • 10
    • 0027301390 scopus 로고
    • Mechanisms of carcinogenicity of methyl halides
    • Bolt, H. M.; Gansewendt, B. Mechanisms of carcinogenicity of methyl halides Crit. Rev. Toxicol. 1993, 23, 237-253 (Pubitemid 23274469)
    • (1993) Critical Reviews in Toxicology , vol.23 , Issue.3 , pp. 237-253
    • Bolt, H.M.1    Gansewendt, B.2
  • 12
    • 0038585017 scopus 로고    scopus 로고
    • The role of halogen species in the troposphere
    • DOI 10.1016/S0045-6535(03)00216-9
    • Platt, U.; Honninger, G. The role of halogen species in the troposphere Chemosphere 2003, 52, 325-338 (Pubitemid 36612866)
    • (2003) Chemosphere , vol.52 , Issue.2 , pp. 325-338
    • Platt, U.1    Honninger, G.2
  • 13
    • 79955663427 scopus 로고    scopus 로고
    • Iodomethane production by two important marine cyanobacteria: Prochlorococcus marinus (CCMP 2389) and Synechococcus sp. (CCMP 2370)
    • Hughes, C. H.; Franklin, D. J.; Malin, G. Iodomethane production by two important marine cyanobacteria: Prochlorococcus marinus (CCMP 2389) and Synechococcus sp. (CCMP 2370) Mar. Chem. 2011, 125, 19-25
    • (2011) Mar. Chem. , vol.125 , pp. 19-25
    • Hughes, C.H.1    Franklin, D.J.2    Malin, G.3
  • 14
  • 15
    • 0142136094 scopus 로고    scopus 로고
    • Genetic Control of Methyl Halide Production in Arabidopsis
    • DOI 10.1016/j.cub.2003.09.055
    • Rhew, R. C.; Ostergaard, L.; Saltzman, E. S.; Yanofsky, M. F. Genetic Control of Methyl Halide Production in Arabidopsis Curr. Biol. 2003, 13, 1809-1813 (Pubitemid 37269122)
    • (2003) Current Biology , vol.13 , Issue.20 , pp. 1809-1813
    • Rhew, R.C.1    Ostergaard, L.2    Saltzman, E.S.3    Yanofsky, M.F.4
  • 17
    • 70349665266 scopus 로고    scopus 로고
    • Methyl iodide in the NW Atlantic: Spatial and seasonal variation
    • Wang, L.; Moore, R. M.; Cullen, J. J. Methyl iodide in the NW Atlantic: spatial and seasonal variation J. Geophys. Res. 2009, 114, C07007/1-C07007/13
    • (2009) J. Geophys. Res. , vol.114
    • Wang, L.1    Moore, R.M.2    Cullen, J.J.3
  • 18
    • 0034104532 scopus 로고    scopus 로고
    • Ancient meteorite finds and the Earth's surface environment
    • DOI 10.1006/qres.1999.2106
    • Bland, P. A.; Bevan, A. W. R.; Jull, A. J. T. Ancient Meteorite Finds and the Earth's Surface Environment Quat. Res. 2000, 53, 131-142 (Pubitemid 30239241)
    • (2000) Quaternary Research , vol.53 , Issue.2 , pp. 131-142
    • Bland, P.A.1    Bevan, A.W.R.2    Jull, A.J.T.3
  • 19
    • 0023494543 scopus 로고
    • Geochemical investigations to explain iodine-overabundances in Antarctic meteorites
    • Heumann, K. G.; Gall, M.; Weiss, H. Geochemical investigations to explain iodine-overabundances in Antarctic meteorites Geochim. Cosmochim. Acta 1987, 51, 2541-2547
    • (1987) Geochim. Cosmochim. Acta , vol.51 , pp. 2541-2547
    • Heumann, K.G.1    Gall, M.2    Weiss, H.3
  • 21
    • 0000898595 scopus 로고    scopus 로고
    • Degradation and Phase Partition of Methyl Iodide in Soil
    • Gan, J.; Yates, S. R. Degradation and Phase Partition of Methyl Iodide in Soil Agric. Food Chem. 1996, 44, 4001-4008 (Pubitemid 126453408)
    • (1996) Journal of Agricultural and Food Chemistry , vol.44 , Issue.12 , pp. 4001-4008
    • Gan, J.1    Yates, S.R.2
  • 22
    • 0037471626 scopus 로고    scopus 로고
    • Accelerated Degradation of Methyl Iodide by Agrochemicals
    • Zheng, W.; Papiernik, S. K.; Guo, M.; Yates, S. R. Accelerated Degradation of Methyl Iodide by Agrochemicals J. Agric. Food Chem. 2003, 51, 673-679
    • (2003) J. Agric. Food Chem. , vol.51 , pp. 673-679
    • Zheng, W.1    Papiernik, S.K.2    Guo, M.3    Yates, S.R.4
  • 24
    • 79851503312 scopus 로고    scopus 로고
    • Correlation to Estimate Emission Rates for Soil-Applied Fumigants
    • Woodrow, J. E.; Seiber, J. N.; Miller, G. C. Correlation To Estimate Emission Rates for Soil-Applied Fumigants J. Agric. Food Chem. 2011, 59, 939-943
    • (2011) J. Agric. Food Chem. , vol.59 , pp. 939-943
    • Woodrow, J.E.1    Seiber, J.N.2    Miller, G.C.3
  • 25
    • 67649983832 scopus 로고    scopus 로고
    • Laboratory assessment of emission reduction strategies for the agricultural fumigants 1,3-dichloropropene and chloropicrin
    • Ashworth, D. J.; Ernst, F. F.; Xuan, X.; Yates, S. R. Laboratory assessment of emission reduction strategies for the agricultural fumigants 1,3-dichloropropene and chloropicrin Environ. Sci. Technol. 2009, 43, 5073-5078
    • (2009) Environ. Sci. Technol. , vol.43 , pp. 5073-5078
    • Ashworth, D.J.1    Ernst, F.F.2    Xuan, X.3    Yates, S.R.4
  • 26
    • 67649197567 scopus 로고    scopus 로고
    • Effects of Manure and Water Applications on 1,3-Dichloropropene and Chloropicrin Emissions in a Field Trial
    • Gao, S.; Qin, R.; Hanson, B. D.; Tharayil, N.; Trout, T. J.; Wang, D.; Gerik, J. Effects of Manure and Water Applications on 1,3-Dichloropropene and Chloropicrin Emissions in a Field Trial J. Agric. Food Chem. 2009, 57, 5428-5434
    • (2009) J. Agric. Food Chem. , vol.57 , pp. 5428-5434
    • Gao, S.1    Qin, R.2    Hanson, B.D.3    Tharayil, N.4    Trout, T.J.5    Wang, D.6    Gerik, J.7
  • 27
    • 79951648233 scopus 로고    scopus 로고
    • Irrigation, Organic Matter Addition, and Tarping As Methods of Reducing Emissions of Methyl Iodide from Agricultural Soil
    • Ashworth, D. J.; Luo, L.; Xuan, R.; Yates, S. R. Irrigation, Organic Matter Addition, and Tarping As Methods of Reducing Emissions of Methyl Iodide from Agricultural Soil Environ. Sci. Technol. 2011, 45, 1384-1390
    • (2011) Environ. Sci. Technol. , vol.45 , pp. 1384-1390
    • Ashworth, D.J.1    Luo, L.2    Xuan, R.3    Yates, S.R.4
  • 28
    • 52949133723 scopus 로고    scopus 로고
    • Field tests of surface seals and soil treatments to reduce fumigant emissions from shank injection of Telone C35
    • Gao, S.; Qin, R.; McDonald, J. A.; Hanson, B. D.; Trout, T. J. Field tests of surface seals and soil treatments to reduce fumigant emissions from shank injection of Telone C35 Sci. Total Environ. 2008, 405, 206-214
    • (2008) Sci. Total Environ. , vol.405 , pp. 206-214
    • Gao, S.1    Qin, R.2    McDonald, J.A.3    Hanson, B.D.4    Trout, T.J.5
  • 30
    • 84857435392 scopus 로고    scopus 로고
    • Henry's law constant specifies the concentration ratio of a compound distributed between air and aqueous solution.
    • Henry's law constant specifies the concentration ratio of a compound distributed between air and aqueous solution.
  • 34
    • 84857402503 scopus 로고    scopus 로고
    • Arysta LifeScience. Online at (accessed 8/24/).
    • Arysta LifeScience. Online at http://www.arystalifescience.com (accessed 8/24/ 2011).
    • (2011)
  • 35
    • 84857435391 scopus 로고    scopus 로고
    • Material Safety Data Sheets for various MIDAS formulations are available online at (accessed 8/24/).
    • Material Safety Data Sheets for various MIDAS formulations are available online at http://www.midas-therightfoundation.com (accessed 8/24/ 2011).
    • (2011)
  • 41
    • 77954593406 scopus 로고    scopus 로고
    • Halogen bonding: An electrostatically-driven highly directional noncovalent interaction
    • Politzer, P.; Murray, J. S.; Clark, T. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction Phys. Chem. Chem. Phys. 2010, 12, 7748-7757
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 7748-7757
    • Politzer, P.1    Murray, J.S.2    Clark, T.3
  • 42
    • 33846438262 scopus 로고    scopus 로고
    • Polar Order by Rational Design: Crystal Engineering with Parallel Beloamphiphile Monolayers
    • Glaser, R. Polar Order By Rational Design: Crystal Engineering With Parallel Beloamphiphile Monolayers Acc. Chem. Res. 2007, 40, 9-17
    • (2007) Acc. Chem. Res. , vol.40 , pp. 9-17
    • Glaser, R.1
  • 43
    • 33751313521 scopus 로고    scopus 로고
    • ninteractions and terminology based on structure and nature of the bonding
    • DOI 10.1039/b613860h
    • ninteractions and terminology based on structure and nature of the bonding CrystEngComm 2006, 8, 948-951 (Pubitemid 44808963)
    • (2006) CrystEngComm , vol.8 , Issue.12 , pp. 948-951
    • Glaser, R.1    Murphy, R.F.2
  • 44
    • 1842502857 scopus 로고    scopus 로고
    • 13C NMR Study of Halogen Bonding of Haloarenes: Measurements of Solvent Effects and Theoretical Analysis
    • DOI 10.1021/ja0383672
    • 13C-NMR Study of Halogen Bonding of Haloarenes. Measurement of Solvent Effects and Theoretical Analysis J. Am. Chem. Soc. 2004, 126, 4412-4419 (Pubitemid 38453898)
    • (2004) Journal of the American Chemical Society , vol.126 , Issue.13 , pp. 4412-4419
    • Glaser, R.1    Chen, N.2    Wu, H.3    Knotts, N.4    Kaupp, M.5
  • 45
    • 0345275825 scopus 로고    scopus 로고
    • Polar Order in Crystalline Molecular Organic Materials by Rational Design
    • Glaser, R.; Knotts, N.; Wu, H. Polar Order in Crystalline Molecular Organic Materials by Rational Design Chemtracts 2003, 16, 443-452
    • (2003) Chemtracts , vol.16 , pp. 443-452
    • Glaser, R.1    Knotts, N.2    Wu, H.3
  • 46
    • 33749153198 scopus 로고    scopus 로고
    • 7-Pyridylindoles: Synthesis, structure, and properties
    • DOI 10.1021/jo061011z
    • Mudadu, M. S.; Singh, A.; Thummel, R. P. 7-Pyridylindoles: Synthesis, Structure, and Properties J. Org. Chem. 2006, 71, 7611-7617 (Pubitemid 44470300)
    • (2006) Journal of Organic Chemistry , vol.71 , Issue.20 , pp. 7611-7617
    • Mudadu, M.S.1    Singh, A.2    Thummel, R.P.3
  • 47
    • 77950466029 scopus 로고    scopus 로고
    • Synthesis of Thermosensitive Copolymer Beads Containing Pyridinium Groups and Their Antibacterial Activity
    • Nagasako, T.; Ogata, T.; Kurihara, S.; Nonaka, T. Synthesis of Thermosensitive Copolymer Beads Containing Pyridinium Groups and Their Antibacterial Activity J. Appl. Polym. Sci. 2010, 116, 2580-2589
    • (2010) J. Appl. Polym. Sci. , vol.116 , pp. 2580-2589
    • Nagasako, T.1    Ogata, T.2    Kurihara, S.3    Nonaka, T.4
  • 48
    • 0002559873 scopus 로고
    • Thermal Behavior of Ionic liquid-Crystalline Side-Chain Polymer
    • Ujiie, S.; Tanaka, Y.; Iimura, K. Thermal Behavior of Ionic liquid-Crystalline Side-Chain Polymer Mol. Cryst. Liq. Cryst. 1993, 225, 399-402
    • (1993) Mol. Cryst. Liq. Cryst. , vol.225 , pp. 399-402
    • Ujiie, S.1    Tanaka, Y.2    Iimura, K.3
  • 52
    • 0347170005 scopus 로고
    • Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules
    • Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules J. Chem. Phys. 1972, 56, 2257-2261
    • (1972) J. Chem. Phys. , vol.56 , pp. 2257-2261
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 53
    • 33645949559 scopus 로고
    • Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
    • Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements J. Chem. Phys. 1982, 77, 3654-3665
    • (1982) J. Chem. Phys. , vol.77 , pp. 3654-3665
    • Francl, M.M.1    Petro, W.J.2    Hehre, W.J.3    Binkley, J.S.4    Gordon, M.S.5    Defrees, D.J.6    Pople, J.A.7
  • 54
    • 0000014251 scopus 로고
    • Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials
    • Glukhovstev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: use of effective core potentials J. Chem. Phys. 1995, 103, 1878-1885
    • (1995) J. Chem. Phys. , vol.103 , pp. 1878-1885
    • Glukhovstev, M.N.1    Pross, A.2    McGrath, M.P.3    Radom, L.4
  • 55
    • 2442481958 scopus 로고    scopus 로고
    • Using redundant internal coordinates to optimize equilibrium geometries and transition states
    • Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. Using redundant internal coordinates to optimize equilibrium geometries and transition states J. Comput. Chem. 1996, 17, 49-56 (Pubitemid 126581859)
    • (1996) Journal of Computational Chemistry , vol.17 , Issue.1 , pp. 49-56
    • Peng, C.1    Ayala, P.Y.2    Schlegel, H.B.3    Frisch, M.J.4
  • 56
    • 0000464312 scopus 로고    scopus 로고
    • The hindered rotor density-of-states interpolation function
    • McClurg, R. B.; Flagan, R. C.; Goddard, W. A., III. The hindered rotor density-of-states interpolation function J. Chem. Phys. 1997, 106, 6675-6680
    • (1997) J. Chem. Phys. , vol.106 , pp. 6675-6680
    • McClurg, R.B.1    Flagan, R.C.2    Goddard III, W.A.3
  • 57
    • 0032495626 scopus 로고    scopus 로고
    • Identification and treatment of internal rotation in normal mode vibrational analysis
    • Ayala, P. Y.; Schlegel, H. B. Identification and treatment of internal rotation in normal mode vibrational analysis J. Chem. Phys. 1998, 108, 2314-2325 (Pubitemid 128604692)
    • (1998) Journal of Chemical Physics , vol.108 , Issue.6 , pp. 2314-2325
    • Ayala, P.Y.1    Schlegel, H.B.2
  • 59
    • 79953166080 scopus 로고    scopus 로고
    • The two faces of static correlation
    • Hollett, J. W.; Gill, P. M. W. The two faces of static correlation J. Chem. Phys. 2011, 134, 114111
    • (2011) J. Chem. Phys. , vol.134 , pp. 114111
    • Hollett, J.W.1    Gill, P.M.W.2
  • 60
    • 0001500896 scopus 로고
    • 2pairs in beryllium dimer and carbon dimer: The UHF instability, symptom of an atomic promotion
    • 2pairs in beryllium dimer and carbon dimer: the UHF instability, symptom of an atomic promotion Chem. Phys. Lett. 1990, 169, 285-291
    • (1990) Chem. Phys. Lett. , vol.169 , pp. 285-291
    • Lepetit, M.B.1    Malrieu, J.P.2
  • 61
    • 0037460248 scopus 로고    scopus 로고
    • Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum chemical predictions
    • Chan, W.-T.; Hamilton, I. P. Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum chemical predictions J. Chem. Phys. 2003, 118, 1688-1701
    • (2003) J. Chem. Phys. , vol.118 , pp. 1688-1701
    • Chan, W.-T.1    Hamilton, I.P.2
  • 62
    • 0000786238 scopus 로고
    • Methods for finding unrestricted Hartree-Fock solutions and multiple solutions
    • Pulay, P.; Liu, R. F. Methods for finding unrestricted Hartree-Fock solutions and multiple solutions J. Phys. Chem. 1990, 94, 5548-5551
    • (1990) J. Phys. Chem. , vol.94 , pp. 5548-5551
    • Pulay, P.1    Liu, R.F.2
  • 63
    • 0344297899 scopus 로고
    • Highly correlated systems: structure, binding energy and harmonic vibrational frequencies of ozone.
    • Highly correlated systems: structure, binding energy and harmonic vibrational frequencies of ozone. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Replogle, E. Chem. Phys. Lett. 1989, 158, 207-212
    • (1989) Chem. Phys. Lett. , vol.158 , pp. 207-212
    • Raghavachari, K.1    Trucks, G.W.2    Pople, J.A.3    Replogle, E.4
  • 64
    • 16844371352 scopus 로고    scopus 로고
    • Instability of the Molecular Structure of Monobenzoporphin to the Alternation of the Macrocycle Bond Lengths and Its Manifestation in the Electronic Spectra
    • Kuz'mitskii., V. A. Instability Of The Molecular Structure Of Monobenzoporphin To The Alternation Of The Macrocycle Bond Lengths And Its Manifestation In The Electronic Spectra J. Appl. Spectrosc. 2004, 71, 777-787
    • (2004) J. Appl. Spectrosc. , vol.71 , pp. 777-787
    • Kuz'Mitskii, V.A.1
  • 65
    • 0032495933 scopus 로고    scopus 로고
    • Energies, resonance and UHF instabilities in polycyclic aromatic hydrocarbons and linear polyenes
    • PII S0009261498002280
    • Colvin, M. E.; Janssen, C. L.; Seidl, E. T.; Nielsen, I. M. B.; Melius, C. F. Energies, resonance and UHF instabilities in polycyclic aromatic hydrocarbons and linear polyenes Chem. Phys. Lett. 1998, 287, 537-541 (Pubitemid 128186322)
    • (1998) Chemical Physics Letters , vol.287 , Issue.5-6 , pp. 537-541
    • Colvin, M.E.1    Janssen, C.L.2    Seidl, E.T.3    Nielsen, I.M.B.4    Melius, C.F.5
  • 66
    • 77951562170 scopus 로고    scopus 로고
    • Broken symmetry approach and chemical susceptibility of carbon nanotubes
    • Sheka, E. F.; Chernozatonskii, L. A. Broken symmetry approach and chemical susceptibility of carbon nanotubes Int. J. Quant. Chem. 2010, 110, 1466-1480
    • (2010) Int. J. Quant. Chem. , vol.110 , pp. 1466-1480
    • Sheka, E.F.1    Chernozatonskii, L.A.2
  • 67
    • 35248818335 scopus 로고    scopus 로고
    • Chemical susceptibility of fullerenes in view of Hartree-Fock approach
    • DOI 10.1002/qua.21358
    • Sheka, E. F. Chemical susceptibility of fullerenes in view of Hartree-Fock approach Int. J. Quant. Chem. 2007, 107, 2803-2816 (Pubitemid 47560669)
    • (2007) International Journal of Quantum Chemistry , vol.107 , Issue.14 , pp. 2803-2816
    • Sheka, E.F.1
  • 68
    • 84888246185 scopus 로고
    • Population analysis and electron densities from quantum mechanics
    • Bachrach, S. M. Population analysis and electron densities from quantum mechanics Rev. Comput. Chem. 1994, 5, 171-227
    • (1994) Rev. Comput. Chem. , vol.5 , pp. 171-227
    • Bachrach, S.M.1
  • 72
    • 46349104900 scopus 로고    scopus 로고
    • Electronic Structures and Spin Topologies of γ-Picoliniumyl Radicals. A Study of the Homolysis of N -Methyl-γ-Picolinium and of Benzo-, Dibenzo-, and Naphthoannulated Analogs
    • Glaser, R.; Sui, Y.; Sarkar, U.; Gates, K. Electronic Structures and Spin Topologies of γ-Picoliniumyl Radicals. A Study of the Homolysis of N -Methyl-γ-Picolinium and of Benzo-, Dibenzo-, and Naphthoannulated Analogs J. Phys. Chem. A 2008, 112, 4800-4814
    • (2008) J. Phys. Chem. A , vol.112 , pp. 4800-4814
    • Glaser, R.1    Sui, Y.2    Sarkar, U.3    Gates, K.4
  • 73
    • 36148969732 scopus 로고    scopus 로고
    • Stabilities and Spin Density Distributions of Benzannulated Benzyl Radicals
    • Sui, Y.; Glaser, R.; Sarkar, U.; Gates, K. Stabilities and Spin Density Distributions of Benzannulated Benzyl Radicals J. Chem. Theory Comput. 2007, 3, 1091-1099
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1091-1099
    • Sui, Y.1    Glaser, R.2    Sarkar, U.3    Gates, K.4
  • 74
    • 10544226188 scopus 로고    scopus 로고
    • 3](·,2+). Potential energy surface analysis, electronic structure motif, and spin density distribution
    • DOI 10.1021/ja960944h, PII S0002786396009444
    • •,2+. Potential Energy Surface Analysis, Electronic Structure Motif and Spin Density Distribution J. Am. Chem. Soc. 1996, 118, 11617-11628 (Pubitemid 26399693)
    • (1996) Journal of the American Chemical Society , vol.118 , Issue.46 , pp. 11617-11628
    • Glaser, R.1    Choy, G.S.-C.2    Chen, G.S.3    Grutzmacher, H.4
  • 75
    • 33751158522 scopus 로고
    • Spin Polarization versus Spin Delocalization. Topological Electron and Spin Density Analysis of the Rotational Automerization of Allyl Radical Including Electron Correlation Effects
    • Glaser, R.; Choy, G. S.-C. Spin Polarization versus Spin Delocalization. Topological Electron and Spin Density Analysis of the Rotational Automerization of Allyl Radical Including Electron Correlation Effects J. Phys. Chem. 1994, 98, 11379-11393
    • (1994) J. Phys. Chem. , vol.98 , pp. 11379-11393
    • Glaser, R.1    Choy, G.S.-C.2
  • 76
    • 0011870449 scopus 로고
    • Electron and Spin Density Analysis of Spin-Projected Unrestricted Hartree-Fock Density Matrices of Radicals
    • Glaser, R.; Choy, G. S.-C. Electron and Spin Density Analysis of Spin-Projected Unrestricted Hartree-Fock Density Matrices of Radicals J. Phys. Chem. 1993, 97, 3188-3198
    • (1993) J. Phys. Chem. , vol.97 , pp. 3188-3198
    • Glaser, R.1    Choy, G.S.-C.2
  • 81
    • 0034599002 scopus 로고    scopus 로고
    • Isomerizations between nitrosyl halides X-N=O and isonitrosyl halides X-O-N: A matrix-spectroscopic study
    • Maier, G.; Reisenauer, H. P.; De Marco, M. Isomerizations between nitrosyl halides X-N=O and isonitrosyl halides X-O-N: a matrix-spectroscopic study Chemistry 2000, 6, 800-808
    • (2000) Chemistry , vol.6 , pp. 800-808
    • Maier, G.1    Reisenauer, H.P.2    De Marco, M.3
  • 84
    • 79953170164 scopus 로고    scopus 로고
    • Oxygen bound iodine (O-I): The Electron Localization Function (ELF) study on bonding in cis- and trans-IONO
    • Berski, S.; Latajka, Z.; Gordon, A. J. Oxygen bound iodine (O-I): The Electron Localization Function (ELF) study on bonding in cis- and trans-IONO Chem. Phys. Lett. 2011, 506, 15-21
    • (2011) Chem. Phys. Lett. , vol.506 , pp. 15-21
    • Berski, S.1    Latajka, Z.2    Gordon, A.J.3
  • 85
    • 33746614760 scopus 로고    scopus 로고
    • Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X = Cl, Br, I)
    • DOI 10.1080/00268970600822622, PII X7715336G4814842
    • Papayannis, D. K.; Kosmas, A. M. Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X = Cl, Br, I) Mol. Phys. 2006, 104, 2561-2567 (Pubitemid 44155010)
    • (2006) Molecular Physics , vol.104 , Issue.15 , pp. 2561-2567
    • Papayannis, D.K.1    Kosmas, A.M.2
  • 87
  • 90
    • 33846847928 scopus 로고    scopus 로고
    • Free radical chemistry of disinfection byproducts. 2. Rate constants and degradation mechanisms of trichloronitromethane (chloropicrin)
    • DOI 10.1021/es061410b
    • Cole, S. K.; Cooper, W. J.; Fox, R. V.; Gardinali, P. R.; Mezyk, S. P.; Mincher, B. J.; O'Shea, K. E. Free Radical Chemistry of Disinfection Byproducts. 2. Rate Constants and Degradation Mechanisms of Trichloronitromethane (Chloropicrin) Environ. Sci. Technol. 2007, 41, 863-869 (Pubitemid 46208522)
    • (2007) Environmental Science and Technology , vol.41 , Issue.3 , pp. 863-869
    • Cole, S.K.1    Cooper, W.J.2    Fox, R.V.3    Gardinali, P.R.4    Mezyk, S.P.5    Mincher, B.J.6    O'Shea, K.E.7


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