Collect. Czech. Chem. Commun. 2005, 70, 826-836
https://doi.org/10.1135/cccc20050826

Radicals Derived from Guanine: Structures and Energetics

Qiong Luoa, Qian Shu Lia,*, Yaoming Xieb and Henry F. Schaeferb,*

a Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, P. R. China
b Center of Computational Chemistry, University of Georgia, Athens, GA 30602, U.S.A.

References

1. Huels M. A., Hahndorf I., Illenberger E., Sanche L.: J. Chem. Phys. 1998, 108, 319. <https://doi.org/10.1063/1.475503>
2. Tanaka N., Hiromi K., Norio I.: J. Phys. Chem. 1991, 95, 1494.
3a. Sagstuend E., Hole E. O., Nelson W. H., Close D. M.: Radiat. Res. 1996, 146, 425. <https://doi.org/10.2307/3579304>
3b. Sagstuend E., Hole E. O., Nelson W. H., Close D. M.: Radiat. Res. 1998, 149, 120. <https://doi.org/10.2307/3579920>
4a. Denifl S., Ptasinska S., Cingel M., Matejcik S., Scheier P., Märk T. D.: Chem. Phys. Lett. 2003, 377, 74. <https://doi.org/10.1016/S0009-2614(03)01096-0>
4b. Gohlke S., Abdoul-Carime H., Illenberger E.: Chem. Phys. Lett. 2003, 380, 595. <https://doi.org/10.1016/j.cplett.2003.09.013>
5. Chen E. S. D., Chen E. C. M., Sane N.: Biochem. Biophys. Res. Commun. 1998, 246, 228. <https://doi.org/10.1006/bbrc.1998.8584>
6. Steenken S.: Chem. Rev. 1989, 89, 503. <https://doi.org/10.1021/cr00093a003>
7a. Close D. M., Sagstuen E., Nelson W. H.: J. Chem. Phys. 1985, 82, 4386. <https://doi.org/10.1063/1.448810>
7b. Hole E. O., Nelson W. H., Close D. M., Sagstuen E.: J. Chem. Phys. 1987, 86, 5218. <https://doi.org/10.1063/1.452647>
8. Hutter M., Clark T.: J. Am. Chem. Soc. 1996, 118, 7574. <https://doi.org/10.1021/ja953370+>
9. Colson A.-O., Besler B., Close D. M., Sevilla M. D.: J. Phys. Chem. 1992, 96, 661. <https://doi.org/10.1021/j100181a028>
10. Rienstra-Kiracofe J. C., Tschumper G. S., Schaefer H. F., Nandi S., Ellison G. B.: Chem. Rev. 2002, 102, 231. <https://doi.org/10.1021/cr990044u>
11. Wesolowski S. S., Leininger M. L., Pentchev P. N., Schaefer H. F.: J. Am. Chem. Soc. 2001, 123, 4023. <https://doi.org/10.1021/ja003814o>
12. Evangelista F. A., Paul A., Schaefer H. F.: J. Phys. Chem. A 2004, 108, 3565. <https://doi.org/10.1021/jp031210b>
13. Luo Q., Li J., Li Q. S., Kim S., Wheeler S. E., Xie Y., Schaefer H. F.: Phys. Chem. Chem. Phys. 2005, 7, 861. <https://doi.org/10.1039/b415653f>
14. Profeta L. T. M., Larkin J. D., Schaefer H. F.: Mol. Phys. 2003, 101, 3277. <https://doi.org/10.1080/00268970310001624993>
15. Beck A. D.: Phys. Rev. A 1988, 38, 3098. <https://doi.org/10.1103/PhysRevA.38.3098>
16. Lee C., Yang W., Parr R. G.: Phys. Rev. B 1988, 37, 785. <https://doi.org/10.1103/PhysRevB.37.785>
17. Perdew J. P.: Phys. Rev. B 1986, 33, 8822. <https://doi.org/10.1103/PhysRevB.33.8822>
18. Perdew J. P.: Phys. Rev. B 1986, 34, 7406. <https://doi.org/10.1103/PhysRevB.34.7406>
19. Becke A. D.: J. Chem. Phys. 1993, 98, 5648. <https://doi.org/10.1063/1.464913>
20. The BH and HLYP method implemented in the Gaussian programs has the formula, 0.5 × Ex(HF) + 0.5 × Ex(LSDA) + 0.5 × ΔEx(B88) + Ec(LYP), which is not precisely the formulation proposed by Becke A. D.: J. Chem. Phys. 1993, 98, 1372. <https://doi.org/10.1063/1.464304>
21. Huzinaga S.: J. Chem. Phys. 1965, 42, 1293. <https://doi.org/10.1063/1.1696113>
22. Dunning T. H.: J. Chem. Phys. 1970, 53, 2823. <https://doi.org/10.1063/1.1674408>
23. Lee T. J., Schaefer H. F.: J. Chem. Phys. 1985, 83, 1784. <https://doi.org/10.1063/1.449367>
24. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Zakrzewski V. G., Montgomery J. A., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Baboul A. G., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., 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., Andres J. L., Gonzalez C., Head-Gordon M., Replogle E. S., Pople J. A.: Gaussian 98. Gaussian, Inc., Pittsburgh (PA) 1998.