Excited States Of Uracil And Related Molecules Studied With Ham/3

The semiempirical HAM/3 method was used to determine the excitation energies of uracil and related molecules. The excitation energies, calculated as the difference between two orbital energies, were compared with those calculated using the configuration interaction (CI) method. The two methods provided similar results, with a few exceptions. Observed UV spectra of the molecules can be assigned fairly satisfactorily using the HAM/3 results. © 1993.283C289303Callis, Electronic States and Luminescence of Nucleic Acid Systems (1983) Annual Review of Physical Chemistry, 34, p. 329Daniels, (1976) Photochemistry and Photobiology of Nucleic Acids, p. 23. , S.Y. Wang, Academic Press, New YorkLindholm, Åsbrink, Molecular Orbitals and their Energies Studied by the Semiempirical ham method (1985) Lecture Notes in Chemistry, 38. , Springer, BerlinÅsbrink, Fridh, Lindholm, (1980) QCPE, 12, p. 393Åsbrink, Fridh, Lindholm, (1977) Chem. Phys. Lett., 52, p. 72Harsányi, Császar, Császar, Equilibrium geometries of uracil and its C- and N-methylated derivatives (1986) Journal of Molecular Structure: THEOCHEM, 131, p. 207Aida, Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: Anab initio molecular orbital study (1988) Journal of Computational Chemistry, 9, p. 362Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4899Åsbrink, Fridh, Lindholm, The semiempirical method HAM/3, applied to uracil (1977) Tetrahedron Letters, p. 4627Clark, Peschel, Tinoco, Jr., (1965) J. Phys. Chem., 69, p. 3615Callis, (1986) Photochem. Photobiol., 44, p. 315Danilov, Pechenaya, Zheltovsky, Electronic absorption and emission spectra of nucleic acids and their components: Some questions of theory and experiment (1980) International Journal of Quantum Chemistry, 17, p. 307Fischer-Hjalmars, Henriksson-Enflo, Peel, a modifiedPPP method, applied on the spectra of some nucleic acid bases (1990) International Journal of Quantum Chemistry, 37, p. 517Volosov, Role of doubly excited states in calculations of optical activity (1989) International Journal of Quantum Chemistry, 36, p. 473Monta, Kwiatkowski, Tempczyk, Electronic structures of uracil and its anions. (1981) Bulletin of the Chemical Society of Japan, 54, p. 1797Srivastava, Mishra, Electronic spectra of nucleic acid bases: Variable electronegativity calculations and an analysis of existing results (1980) International Journal of Quantum Chemistry, 18, p. 827Kuprievich, Shramko, Theoretical study of electronic spectra of the DNA bases (1979) International Journal of Quantum Chemistry, 16, p. 833Berthed, Giessner-Prettre, Pullman, Theoretical study of the electronic properties of biological purines and pyrimidines. II. The effect of configuration mixing (1967) International Journal of Quantum Chemistry, 1, p. 123Petke, Maggiora, Christoffersen, (1992) J. Phys. Chem., 96, p. 6992Novros, Clark, (1986) J. Phys. Chem., 90, p. 5666Yamada, Fukutome, (1968) Biopolymers, 6, p. 43Clark, Tinoco, Jr., (1965) J. Am. Chem. Soc., 87, p. 11Turpin, Peticolas, (1985) J. Phys. Chem., 89, p. 5156Tsuchiya, Tamura, Fujii, Ito, (1988) J. Phys. Chem., 92, p. 1760Brady, Peteanu, Levy, (1988) Chem. Phys. Lett., 147, p. 538Matsuoka, Norden, (1982) J. Phys. Chem., 86, p. 1378Ito, I'Haya, The Approximate Self-Consistent Renormalized RPA: The Electronic Excited States of DNA Bases in the CNDO/S Method (1976) Bulletin of the Chemical Society of Japan, 49, p. 3466Tanaka, Nagakura, (1966) Theor. Chim. Acta, 6, p. 320Voelter, Records, Bunnenberg, Djerasi, (1968) J. Am. Chem. Soc., 90, p. 6163Becker, Kogan, PHOTOPHYSICAL PROPERTIES OF NUCLEIC ACID COMPONENTS—1. THE PYRIMIDINES: THYMINE, URACIL, N, N-DIMETHYL DERIVATIVES AND THYMIDINE (1980) Photochemistry and Photobiology, 31, p. 5Williams, Renn, Callis, (1987) J. Phys. Chem., 91, p. 2730Baton, Lewis, Polarized Single-Crystal Absorption Spectrum of 1-Methyluracil (1970) The Journal of Chemical Physics, 53, p. 2164Zaloudek, Novros, Clark, The electronic spectrum of cytosine (1985) Journal of the American Chemical Society, 107, p. 7344Fujita, Imamura, Nagata, (1968) Bull. Chem. Soc. Jpn., 41, p. 2017Matos, Roos, Ab initio quantum chemical study of the .pi.-electron spectrum of the cytosine molecule (1988) Journal of the American Chemical Society, 110, p. 7664Monta, Nagakura, The electronic absorption spectra and the electronic structures of cytosine, isocytosine, and their anions and cations (1968) Theoretica Chimica Acta, 11, p. 27