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180 related items for PubMed ID: 16866419

  • 1. A theoretical study of the mechanism of the water-catalyzed HCl elimination reactions of CHXCl(OH) (X = H, Cl) and HClCO in the gas phase and in aqueous solution.
    Phillips DL, Zhao C, Wang D.
    J Phys Chem A; 2005 Oct 27; 109(42):9653-73. PubMed ID: 16866419
    [Abstract] [Full Text] [Related]

  • 2. Water-catalyzed O-H insertion/HI elimination reactions of isodihalomethanes (CH2X-I, where X = Cl, Br, I) with water and the dehalogenation of dihalomethanes in water-solvated environments.
    Lin X, Guan X, Kwok WM, Zhao C, Du Y, Li YL, Phillips DL.
    J Phys Chem A; 2005 Feb 17; 109(6):981-98. PubMed ID: 16833405
    [Abstract] [Full Text] [Related]

  • 3. Oxidation of hydroxylamine by nitrous and nitric acids. Model development from first principle SCRF calculations.
    Raman S, Ashcraft RW, Vial M, Klasky ML.
    J Phys Chem A; 2005 Sep 29; 109(38):8526-36. PubMed ID: 16834250
    [Abstract] [Full Text] [Related]

  • 4. Dimethylselenide as a probe for reactions of halogenated alkoxyl radicals in aqueous solution. Degradation of dichloro- and dibromomethane.
    Makogon O, Flyunt R, Tobien T, Naumov S, Bonifacić M.
    J Phys Chem A; 2008 Jul 03; 112(26):5908-16. PubMed ID: 18540662
    [Abstract] [Full Text] [Related]

  • 5. Theoretical study of the solvation of fluorine and chlorine anions by water.
    Kemp DD, Gordon MS.
    J Phys Chem A; 2005 Sep 01; 109(34):7688-99. PubMed ID: 16834143
    [Abstract] [Full Text] [Related]

  • 6. A computational study on the decomposition of formic acid catalyzed by (H2O)x, x = 0-3: comparison of the gas-phase and aqueous-phase results.
    Chen HT, Chang JG, Chen HL.
    J Phys Chem A; 2008 Sep 04; 112(35):8093-9. PubMed ID: 18690674
    [Abstract] [Full Text] [Related]

  • 7. Efficient dehalogenation of polyhalomethanes and production of strong acids in aqueous environments: water-catalyzed O--H-insertion and HI-elimination reactions of isodiiodomethane (CH2I-I) with water.
    Kwok WM, Zhao C, Guan X, Li YL, Du Y, Phillips DL.
    J Chem Phys; 2004 May 15; 120(19):9017-32. PubMed ID: 15267837
    [Abstract] [Full Text] [Related]

  • 8. Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution.
    Louwerse MJ, Vassilev P, Baerends EJ.
    J Phys Chem A; 2008 Feb 07; 112(5):1000-12. PubMed ID: 18197642
    [Abstract] [Full Text] [Related]

  • 9. Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation.
    Minakata D, Crittenden J.
    Environ Sci Technol; 2011 Apr 15; 45(8):3479-86. PubMed ID: 21410278
    [Abstract] [Full Text] [Related]

  • 10. A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine.
    Ramos DR, Castillo R, Canle L M, García MV, Andrés J, Santaballa JA.
    Org Biomol Chem; 2009 May 07; 7(9):1807-14. PubMed ID: 19590775
    [Abstract] [Full Text] [Related]

  • 11. A theoretical analysis of the free-energy profile of the different pathways in the alkaline hydrolysis of methyl formate in aqueous solution.
    Pliego JR, Riveros JM.
    Chemistry; 2002 Apr 15; 8(8):1945-53. PubMed ID: 12007105
    [Abstract] [Full Text] [Related]

  • 12. Water-catalyzed dehalogenation reactions of isobromoform and its reaction products.
    Kwok WM, Zhao C, Li YL, Guan X, Wang D, Phillips DL.
    J Am Chem Soc; 2004 Mar 17; 126(10):3119-31. PubMed ID: 15012142
    [Abstract] [Full Text] [Related]

  • 13. Modeling protic to dipolar aprotic solvent rate acceleration and leaving group effects in S(N)2 reactions: A theoretical study of the reaction of acetate ion with ethyl halides in aqueous and dimethyl sulfoxide solutions.
    Tondo DW, Pliego JR.
    J Phys Chem A; 2005 Jan 27; 109(3):507-11. PubMed ID: 16833372
    [Abstract] [Full Text] [Related]

  • 14. An experimental and theoretical study of NSCl decomposition in the presence of trace amounts of water.
    Guo Z, Zhao C, Phillips DL, Robertson EG, McNaughton D.
    J Phys Chem A; 2008 Sep 18; 112(37):8561-8. PubMed ID: 18714953
    [Abstract] [Full Text] [Related]

  • 15. Ab initio kinetics of gas phase decomposition reactions.
    Sharia O, Kuklja MM.
    J Phys Chem A; 2010 Dec 09; 114(48):12656-61. PubMed ID: 21077597
    [Abstract] [Full Text] [Related]

  • 16. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.
    Isayev O, Gorb L, Qasim M, Leszczynski J.
    J Phys Chem B; 2008 Sep 04; 112(35):11005-13. PubMed ID: 18686996
    [Abstract] [Full Text] [Related]

  • 17. Secondary kinetics of methanol decomposition: theoretical rate coefficients for 3CH2 + OH, 3CH2 + 3CH2, and 3CH2 + CH3.
    Jasper AW, Klippenstein SJ, Harding LB.
    J Phys Chem A; 2007 Sep 06; 111(35):8699-707. PubMed ID: 17696414
    [Abstract] [Full Text] [Related]

  • 18. Water-assisted dehalogenation of thionyl chloride in the presence of water molecules.
    Yeung CS, Ng PL, Guan X, Phillips DL.
    J Phys Chem A; 2010 Apr 01; 114(12):4123-30. PubMed ID: 20210343
    [Abstract] [Full Text] [Related]

  • 19. An ab initio molecular orbital study of the mechanism for the gas-phase water-mediated decomposition and the formation of hydrates of peroxyacetyl nitrate (PAN).
    Li Y, Francisco JS.
    J Am Chem Soc; 2005 Aug 31; 127(34):12144-6. PubMed ID: 16117557
    [Abstract] [Full Text] [Related]

  • 20. Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation.
    Khaliullin RZ, Head-Gordon M, Bell AT.
    J Phys Chem B; 2007 Sep 20; 111(37):10992-8. PubMed ID: 17722913
    [Abstract] [Full Text] [Related]

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