메뉴 건너뛰기




Volumn 81, Issue 3, 2012, Pages 267-272

Theoretical study of the addition and abstraction reactions of hydroxyl radical with uracil

Author keywords

OH addition; H abstraction; Hydroxyl radical; QST3; TDDFT; Uracil

Indexed keywords

OH-ADDITION; H-ABSTRACTION; HYDROXYL RADICAL; QST3; TDDFT; URACIL;

EID: 84155194986     PISSN: 0969806X     EISSN: 18790895     Source Type: Journal    
DOI: 10.1016/j.radphyschem.2011.11.001     Document Type: Article
Times cited : (33)

References (32)
  • 2
    • 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. 1993, 98:5648-5653.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5653
    • Becke, A.D.1
  • 3
    • 4243545125 scopus 로고    scopus 로고
    • Oxidative nucleobase modifications leading to strand scission
    • Burrows C.J., Muller J.G. Oxidative nucleobase modifications leading to strand scission. Chem. Rev. 1998, 98:1109-1152.
    • (1998) Chem. Rev. , vol.98 , pp. 1109-1152
    • Burrows, C.J.1    Muller, J.G.2
  • 6
    • 0025973703 scopus 로고
    • Chemical determination of free radical-induced damage to DNA
    • Dizdaroglu M. Chemical determination of free radical-induced damage to DNA. Free Radical Biol. Med. 1991, 10:225-242.
    • (1991) Free Radical Biol. Med. , vol.10 , pp. 225-242
    • Dizdaroglu, M.1
  • 8
    • 0000419648 scopus 로고
    • Pattern of hydroxyl radical addition to uracil and methyl- and carboxyl-substituted uracils. Electron transfer of hydroxyl adducts with N,N,N',N'-tetramethyl-p-phenylenediamine and tetranitromethane
    • Fujita S., Steenken S. Pattern of hydroxyl radical addition to uracil and methyl- and carboxyl-substituted uracils. Electron transfer of hydroxyl adducts with N,N,N',N'-tetramethyl-p-phenylenediamine and tetranitromethane. J. Am. Chem. Soc. 1981, 103:2540-2545.
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 2540-2545
    • Fujita, S.1    Steenken, S.2
  • 9
    • 0020764934 scopus 로고
    • Pattern of hydroxyl radical addition to cytosine and 1-, 3-, 5- and 6-substituted cytosines. Electron transfer and dehydration reactions of the hydroxyl adducts
    • Harza D.K., Steenken S. Pattern of hydroxyl radical addition to cytosine and 1-, 3-, 5- and 6-substituted cytosines. Electron transfer and dehydration reactions of the hydroxyl adducts. J. Am. Chem. Soc. 1983, 105:4380-4386.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 4380-4386
    • Harza, D.K.1    Steenken, S.2
  • 10
    • 0015931585 scopus 로고
    • Addition of hydroxyl radicals to pyrimidine bases and electron transfer reactions of intermediates to quinines
    • Hayon E., Simic M. Addition of hydroxyl radicals to pyrimidine bases and electron transfer reactions of intermediates to quinines. J. Am. Chem. Soc. 1973, 95:1029-1035.
    • (1973) J. Am. Chem. Soc. , vol.95 , pp. 1029-1035
    • Hayon, E.1    Simic, M.2
  • 11
    • 84962469648 scopus 로고    scopus 로고
    • Reactions ofOH with thymine studied using density functional theory
    • Ji Y., Xia Y.Y., Zhao M., Li F., Huang B.D. Reactions ofOH with thymine studied using density functional theory. Int. J. Quantum Chem. 2004, 101:211-218.
    • (2004) Int. J. Quantum Chem. , vol.101 , pp. 211-218
    • Ji, Y.1    Xia, Y.Y.2    Zhao, M.3    Li, F.4    Huang, B.D.5
  • 13
    • 0022472898 scopus 로고
    • Mechanism of OH radical reactions with thymine and uracil derivatives
    • Jovanivic S.V., Simic M.G. Mechanism of OH radical reactions with thymine and uracil derivatives. J. Am. Chem. Soc. 1986, 108:5968-5972.
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 5968-5972
    • Jovanivic, S.V.1    Simic, M.G.2
  • 14
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 15
    • 0037149771 scopus 로고    scopus 로고
    • Properties of the OH adducts of hydroxy-, methyl-, methoxy- and amino-substituted pyrimidines: their dehydration reactions and end-product analysis
    • Luke T.L., Jacob T.A., Mohan H., Destaillats H., Manoj V.M., Manoj P., Mittal J.P., Hoffmann M.R., Aravindakumar C.T. Properties of the OH adducts of hydroxy-, methyl-, methoxy- and amino-substituted pyrimidines: their dehydration reactions and end-product analysis. J. Phys. Chem. A 2002, 106:2497-2504.
    • (2002) J. Phys. Chem. A , vol.106 , pp. 2497-2504
    • Luke, T.L.1    Jacob, T.A.2    Mohan, H.3    Destaillats, H.4    Manoj, V.M.5    Manoj, P.6    Mittal, J.P.7    Hoffmann, M.R.8    Aravindakumar, C.T.9
  • 17
    • 84961979198 scopus 로고    scopus 로고
    • Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries
    • Mennucci B., Thomasi J.J. Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 1997, 106:5151-5159.
    • (1997) J. Chem. Phys. , vol.106 , pp. 5151-5159
    • Mennucci, B.1    Thomasi, J.J.2
  • 18
    • 78650691919 scopus 로고    scopus 로고
    • Comparison of aromatic NH...π, OH...π, and CH...π interactions of alanine using MP2, CCSD and DFT methods
    • Mohan N., Vijayalakshmi K.P., Koga N., Suresh C.H. Comparison of aromatic NH...π, OH...π, and CH...π interactions of alanine using MP2, CCSD and DFT methods. J. Comput. Chem. 2010, 31:2874-2882.
    • (2010) J. Comput. Chem. , vol.31 , pp. 2874-2882
    • Mohan, N.1    Vijayalakshmi, K.P.2    Koga, N.3    Suresh, C.H.4
  • 20
    • 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.
    • (1996) J. Comput. Chem. , vol.17 , pp. 49-56
    • Peng, C.1    Ayala, P.Y.2    Schlegel, H.B.3    Frisch, M.J.4
  • 21
    • 85005693478 scopus 로고
    • Combining synchronous transit and quasi-Newton methods to find transition states
    • Peng C., Schlegel H.B. Combining synchronous transit and quasi-Newton methods to find transition states. Israel J. Chem. 1993, 33:449-454.
    • (1993) Israel J. Chem. , vol.33 , pp. 449-454
    • Peng, C.1    Schlegel, H.B.2
  • 22
    • 0011682081 scopus 로고
    • Quadratic configuration interaction: a general technique for determining electron correlation energies
    • Pople J.A., Head-Gordon M., Raghavachari K. Quadratic configuration interaction: a general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87:5968-5976.
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968-5976
    • Pople, J.A.1    Head-Gordon, M.2    Raghavachari, K.3
  • 24
    • 57749089403 scopus 로고    scopus 로고
    • Anomalous reaction of oxide radical ion with 5-azacytosines: a pulse radiolysis and theoretical study
    • Prasanthkumar K.P., Mohan H., Pramod G., Suresh C.H., Aravindakumar C.T. Anomalous reaction of oxide radical ion with 5-azacytosines: a pulse radiolysis and theoretical study. Chem. Phys. Lett. 2009, 467:381-386.
    • (2009) Chem. Phys. Lett. , vol.467 , pp. 381-386
    • Prasanthkumar, K.P.1    Mohan, H.2    Pramod, G.3    Suresh, C.H.4    Aravindakumar, C.T.5
  • 26
    • 33748366270 scopus 로고
    • - and OH adducts
    • - and OH adducts. Chem. Rev. 1989, 89:503-520.
    • (1989) Chem. Rev. , vol.89 , pp. 503-520
    • Steenken, S.1
  • 27
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 1994, 98:11623-11627.
    • (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 28
    • 0032533083 scopus 로고    scopus 로고
    • An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
    • Stratmann R.E., Scuseria G.E., Frisch M.J. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J. Chem. Phys. 1998, 109:8218-8225.
    • (1998) J. Chem. Phys. , vol.109 , pp. 8218-8225
    • Stratmann, R.E.1    Scuseria, G.E.2    Frisch, M.J.3
  • 29
    • 67650128439 scopus 로고    scopus 로고
    • Typical aromatic noncovalent interactions in proteins: a theoretical study using phenylalanine
    • Suresh C.H., Mohan N., Vijayalakshmi K.P., George R., Mathew J.M. Typical aromatic noncovalent interactions in proteins: a theoretical study using phenylalanine. J. Comput. Chem. 2009, 30:1392-1404.
    • (2009) J. Comput. Chem. , vol.30 , pp. 1392-1404
    • Suresh, C.H.1    Mohan, N.2    Vijayalakshmi, K.P.3    George, R.4    Mathew, J.M.5
  • 31
    • 33751330684 scopus 로고    scopus 로고
    • Free-radical-induced DNA damage as approached by quantum mechanics and Monte Carlo calculations: an overview from the standpoint of an experimentalist
    • von Sonntag C. Free-radical-induced DNA damage as approached by quantum mechanics and Monte Carlo calculations: an overview from the standpoint of an experimentalist. Adv. Quantum Chem. 2007, 52:5-20.
    • (2007) Adv. Quantum Chem. , vol.52 , pp. 5-20
    • von Sonntag, C.1
  • 32
    • 0000549581 scopus 로고    scopus 로고
    • Radiation products of thymine, 1-methylthymine, and uracil investigated by density functional theory
    • Wetmore S.D., Boyd R.J., Eriksson L.A. Radiation products of thymine, 1-methylthymine, and uracil investigated by density functional theory. J. Phys. Chem. B 1998, 102:5369-5377.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 5369-5377
    • Wetmore, S.D.1    Boyd, R.J.2    Eriksson, L.A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.