메뉴 건너뛰기




Volumn 112, Issue 16, 2008, Pages 3597-3606

Proton-coupled hole transfer in X-irradiated doped crystalline cytosine·H2O

Author keywords

[No Author keywords available]

Indexed keywords

BIOCONVERSION; CRYSTALLOGRAPHY; DEUTERIUM; ELECTRON IRRADIATION; ISOTOPES; PROTON TRANSFER;

EID: 44949141620     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp709855c     Document Type: Article
Times cited : (7)

References (55)
  • 8
    • 46749108956 scopus 로고    scopus 로고
    • Bernhard, W. A.; Close, D. M. DNA Damage Dictates the Biological Consequences of Ionizing Irradiation: The Chemical Pathways. In Charged Particle and Photon Interactions with Matter; Mozumber, A., Hatano, Y., Eds.; Marcel Dekker: New York, 2003; pp 431.
    • Bernhard, W. A.; Close, D. M. DNA Damage Dictates the Biological Consequences of Ionizing Irradiation: The Chemical Pathways. In Charged Particle and Photon Interactions with Matter; Mozumber, A., Hatano, Y., Eds.; Marcel Dekker: New York, 2003; pp 431.
  • 24
    • 46749129480 scopus 로고    scopus 로고
    • Frisch, M. J. T, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, Jr, J. A, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T
    • Frisch, M. J. T., G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
  • 31
    • 46749157063 scopus 로고    scopus 로고
    • The majority of the holes (the donors) induced by the radiation are formed in clusters. This influences the distance distribution between donors and acceptors and thus affects the probability for transfer. The degree of clustering is unknown, and since the issues of interest here are the relative effects of temperature and deuterium substitution KIE, a random distribution of donors and acceptors will be assumed
    • The majority of the holes (the donors) induced by the radiation are formed in clusters. This influences the distance distribution between donors and acceptors and thus affects the probability for transfer. The degree of clustering is unknown, and since the issues of interest here are the relative effects of temperature and deuterium substitution (KIE), a random distribution of donors and acceptors will be assumed.
  • 34
    • 46749099914 scopus 로고    scopus 로고
    • When using this last expression, it has previously been found that k 0 will be too large by a factor 1.9 see ref 29, When numerical values are quoted, this correction has been made
    • 0 will be too large by a factor 1.9 (see ref 29). When numerical values are quoted, this correction has been made.
  • 35
    • 46749122014 scopus 로고    scopus 로고
    • 0 values than those reported.
    • 0 values than those reported.
  • 40
    • 46749100315 scopus 로고    scopus 로고
    • The EPR signal of radical RS will be similar and well-separated from the spectral bulk whether deprotonated or not. Thus, PT2 as a subsequent step will not contribute to the KIE
    • The EPR signal of radical RS will be similar and well-separated from the spectral bulk whether deprotonated or not. Thus, PT2 as a subsequent step will not contribute to the KIE.
  • 41
    • 46749114550 scopus 로고    scopus 로고
    • The possibility of a stepwise reaction for the normal crystals, with HT being rate-limiting, and a concerted transfer for the deuterated crystals is not considered likely as the larger coupling for PT1/HT would be more likely to override the lower barrier for HPT1 for systems with deuterium than for systems with hydrogen.
    • The possibility of a stepwise reaction for the normal crystals, with HT being rate-limiting, and a concerted transfer for the deuterated crystals is not considered likely as the larger coupling for PT1/HT would be more likely to override the lower barrier for HPT1 for systems with deuterium than for systems with hydrogen.
  • 44
    • 46749086368 scopus 로고    scopus 로고
    • Differences in zero point energies for the N-H and N-D bonds, or different pK values, assumedly do not contribute significantly to the KIE see ref 45
    • Differences in zero point energies for the N-H and N-D bonds, or different pK values, assumedly do not contribute significantly to the KIE (see ref 45).
  • 50
    • 46749112387 scopus 로고    scopus 로고
    • Since the electrons/holes and the protons generally transfer in different directions the excitation of these modes may not be expected to enhance the electronic coupling between electron/hole donor and acceptor
    • Since the electrons/holes and the protons generally transfer in different directions the excitation of these modes may not be expected to enhance the electronic coupling between electron/hole donor and acceptor.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.