메뉴 건너뛰기




Volumn 113, Issue 28, 2009, Pages 8099-8107

The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE CALCULATIONS; ELECTROSPRAY SOURCE; EXPLICIT WATER; FOURIER TRANSFORM ION CYCLOTRON RESONANCE; GASPHASE; INFRARED LASER; INFRARED MULTIPLE PHOTON DISSOCIATIONS; IR SPECTRUM; MICROSOLVATION; POLARIZABLE CONTINUUM MODEL; PROTONATED; SOLVATION EFFECT;

EID: 67650305415     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9033062     Document Type: Article
Times cited : (35)

References (64)
  • 1
  • 47
    • 67650312876 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, 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, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.04; Gaussian, Inc.: Wallingford, CT, 2004.
  • 54
    • 33746563448 scopus 로고    scopus 로고
    • Shao, Y, Molnar, L. F, Jung, Y, Kussmann, J, Ochsenfeld, C, Brown, S. T, Gilbert, A. T. B, Slipchenko, L. V, Levchenko, S. V, O'Neill, D. P, DiStasio, Jr, R. A, Lochan, R. C, Wang, T, Beran, G. J. O, Besley, N. A, Herbert, J. M, Lin, C. Y, Van Voorhis, T, Chien, S. H, Sodt, A, Steele, R. P, Rassolov, V. A, Maslen, P. E, Korambath, P. P, Adamson, R. D, Austin, B, Baker, J, Byrd, E. F. C, Dachsel, H, Doerksen, R. J, Dreuw, A, Dunietz, B. D, Dutoi, A. D, Furlani, T. R, Gwaltney, S. R, Heyden, A, Hirata, S, Hsu, C-P, Kedziora, G, Khalliulin, R. Z, Klunzinger, P, Lee, A. M, Lee, M. S, Liang, W. Z, Lotan, I, Nair, N, Peters, B, Proynov, E. I, Pieniazek, P. A, Rhee, Y. M, Ritchie, J, Rosta, E, Sherrill, C. D, Simmonett, A. C, Subotnik, J. E, Woodcock, III, H. L, Zhang, W, Bell, A. T, Chakraborty, A. K, Chipman, D. M, Keil, F. J, Warshel, A, Hehre, W. J, Schaefer, H. F, III; Kong, J, Krylov, A. I, Gill, P. M. W, Head-Gordon, M
    • Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, Jr, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C-P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W. Z.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, III, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F., III; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 3172-3191.
  • 61
    • 67650341583 scopus 로고    scopus 로고
    • The stability of the N3-protonated adenine N7H tautomer is computed to be nearly the same as the N1-protonated adenine N9H tautomer, as they differ by only a fraction of a kJ/mol. Which species is more stable depends on exactly which functional and basis set is used, but for B2P3LYP/ cc-pVTZ, the N1H/9H species is 0.4 kJ/mol more stable. These relative stabilities of the two tautomers agrees well with the experimental results from ref 35.
    • The stability of the N3-protonated adenine N7H tautomer is computed to be nearly the same as the N1-protonated adenine N9H tautomer, as they differ by only a fraction of a kJ/mol. Which species is more stable depends on exactly which functional and basis set is used, but for B2P3LYP/ cc-pVTZ, the N1H/9H species is 0.4 kJ/mol more stable. These relative stabilities of the two tautomers agrees well with the experimental results from ref 35.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.