Hydrogen bonding in DNA base pairs: Reconciliation of theory and experiment

Journal of the American Chemical Society

Volumn 122, Issue 17, 2000, Pages 4117-4128

  Fonseca Guerra, Célia ^a   Bickelhaupt, F M ^a   Snijders, Jaap G ^b   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

DNA;

ARTICLE; BASE PAIRING; CHEMICAL ANALYSIS; CRYSTAL STRUCTURE; HYDROGEN BOND; MOLECULAR MODEL; X RAY CRYSTALLOGRAPHY;

EID: 0034600253     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993262d     Document Type: Article

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86. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
87. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
88. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
89. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
90. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
91. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
92. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.
93. For high-level ab initio benchmark computations on the water dimer, see, for example: (a) Hobza, P.; Bludsky, O.; Suhai, S. Phys. Chem. Chem. Phys. 1999, 1, 3073. (b) Halkier, A.; Koch, H.; Jørgensen, P.; Christiansen, O.; Nielsen, I. M. B.; Helhaker, T. Theor. Chem. Acc. 1997, 97, 150. (c) Schütz, M.; Brdarski, S.; Widmark, P.-O.; Lindh, R.; Karlström, G. J. Chem. Phys. 1997, 107, 4597. (d) Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821. (e) van Duineveldt-van de Rijdt, J. G. C. M.; van Duineveldt, F. B. J. Chem. Phys. 1999, 111, 3812. (f) Klopper, W.; Lüthi, H. P. Mol. Phys. 1999, 96, 559. For experimental studies, see: (g) Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062. (h) Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2703. Note that the experimental (microwave) O-O distance of 2.95-2.98 Å (ref 17g) has been questioned on the basis of the accurate ab initio studies (see, e.g., refs 17a-c), which suggest an O-O distance that is up to 0.05 Å shorter than the lower bound. The experimental value is probably too long due to the underestimation of anharmonic corrections.