Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
The double-minimum potential generated by the proton motion involved in the two hydrogen bonds of the adenine-thymine base pair can be accounted for through the orbital-energy spectrum. The results show that the greatest interaction between the molecular orbitals is found when the interprotonic dist...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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Kluwer Academic Publishers
1983
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 04856caa a22004697a 4500 | ||
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| 001 | PAPER-1207 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250219130910.0 | ||
| 008 | 190411s1983 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-51249182583 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Marañón Di Leo, Julio | |
| 245 | 1 | 0 | |a Orbital SCF energies in the double proton transfer of the adenine-thymine base pair |
| 260 | |b Kluwer Academic Publishers |c 1983 | ||
| 270 | 1 | 0 | |m Marañon, J.; Laboratorio de Física Teórica, Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de la Plata, C.C. No. 67, La Plata, 1900, Argentina |
| 504 | |a S. Abdulnur: Quantum Science, Methods and Structure (New York, N. Y., 1976), p. 567; Marañón, J., Sorarrain, O.M., Grinberg, H., Lamdan, S., Gaozza, C.H., (1978) J. Theor. Biol., 74, p. 11 | ||
| 504 | |a Grinberg, H., Capparelli, A.L., Spina, A., Marañón, J., Sorarrain, O.M., (1981) J. Phys. Chem., 85, p. 2751 | ||
| 504 | |a Marañón, J., Grinberg, H., Semiempirical quantum mechanical calculation of the electronic structure of DNA. Molecular orbitals correlation and orbital energy shifts in the double hydrogen bonding of the adenine—thymine base pair (1982) Journal of Molecular Structure: THEOCHEM, 88, p. 283 | ||
| 504 | |a Scheiner, S., Kern, C.W., (1978) Chem. Phys. Lett., 57, p. 331 | ||
| 504 | |a Lipinski, J., Socalski, W.A., Double proton transfer and charge transfer transitions in hydrogen-bonded systems: formic acid dimer (1980) Chemical Physics Letters, 76, p. 88 | ||
| 504 | |a Clementi, E., Mehl, J., von Niessen, W., Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine–Cytosine Pair and in the Dimeric Form of Formic Acid (1971) The Journal of Chemical Physics, 54, p. 508 | ||
| 504 | |a Löwdin, P.O., (1963) Rev. Mod. Phys., 35, p. 724 | ||
| 504 | |a Ruedenberg, K., An approximate relation between orbital SCF energies and total SCF energy in molecules (1977) The Journal of Chemical Physics, 66, p. 375 | ||
| 504 | |a Politzer, P., (1976) J. Chem. Phys., 64, p. 4239 | ||
| 504 | |a Anno, T., Sakai, Y., (1977) J. Chem. Phys., 67, p. 4771 | ||
| 504 | |a Whitehead, M.A., (1978) J. Chem. Phys., 69, p. 497 | ||
| 504 | |a Calculations were performed on an IBM 360/50. The closed-shell CNDO/S program was obtained from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, In. 47401; L. E. Sutton: Chem. Soc., Spec. Publ., 11 (1958); 18 (1965); Arnott, S., Dover, S.D., Wonacott, A.J., Least-squares refinement of the crystal and molecular structures of DNA and RNA from X-ray data and standard bond lengths and angles (1969) Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 25, p. 2192 | ||
| 504 | |a Marañón, J., Grinberg, H., Nudelman, N.S., (1982) Int. J. Quantum Chem., 22, p. 69 | ||
| 504 | |a Bratoz, S., (1967) Adv. Quantum Chem., 3, p. 209 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The double-minimum potential generated by the proton motion involved in the two hydrogen bonds of the adenine-thymine base pair can be accounted for through the orbital-energy spectrum. The results show that the greatest interaction between the molecular orbitals is found when the interprotonic distance of the protons is optimum, i.e. at the top of the barrier of the double-minimum potential. This raises the question of charge transfer electronic transitions as a possibility of modelling the behaviour of the double proton transfer in the excited states of this base pair. © 1983 Società Italiana di Fisica. |l eng | |
| 593 | |a Laboratorio de Física Teórica, Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de la Plata, C.C. No. 67, La Plata, 1900, Argentina | ||
| 593 | |a Departamento de Química Orgánica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, 1428, Argentina | ||
| 690 | 1 | 0 | |a SPECIFIC CALCULATIONS AND RESULTS |
| 700 | 1 | |a Grinberg, H. | |
| 773 | 0 | |d Kluwer Academic Publishers, 1983 |g v. 2 |h pp. 1081-1088 |k n. 4 |p Il Nuovo Cimento D |x 03926737 |w (AR-BaUEN)CENRE-2206 |t Il Nuovo Cimento D | |
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