1979
DOI: 10.1002/qua.560160414
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Electronic structure of the pyrimidine and purine components of nucleic acids in their ground and lower excited singlet and triplet states

Abstract: Quantum-chemical calculation of the energies of the electronic transitions and the electronic structures of the neutral and ionic species of the nucleic acids components in their ground and lower excited singlet and triplet rrr* and nrr* states has been carried out in the all-valence-electron approximation CNDO/.S. The results of the calculation allow one to identify the most photoreactive sites of the molecules and to consider the dependence of the location of these sites on the ionic state of the molecules. … Show more

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Cited by 9 publications
(8 citation statements)
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“…The value of the I P /I F ratio for Ade is ∼1 (pH 3.5) and appears to be in agreement with theoretical calculations in refs 27 and 37, where it was demonstrated that the singlet n,π* transition in both tautomers lies at the same energy range as the π,π* transition, with the former being the second lowest state. The calculated energies of the n,π* transitions for the Ade and Gua bases are in qualitative agreement with the experimental data and undoubtedly testify to the presence of the n,π* transition in their first absorption band (47), although their final relative order is still a matter of debate (27,37). A significantly larger value of the I P /I F ratio at 77 K for the protonated 4-OHE 1 -1-N3Ade in comparison with the I P /I F ratio obtained for the protonated Ade (at identical experimental conditions) suggests that the lowest singlet and triplet states in 4-OHE 1 -1-N3Ade are of n,π* and π,π* character.…”
Section: Resultssupporting
confidence: 74%
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“…The value of the I P /I F ratio for Ade is ∼1 (pH 3.5) and appears to be in agreement with theoretical calculations in refs 27 and 37, where it was demonstrated that the singlet n,π* transition in both tautomers lies at the same energy range as the π,π* transition, with the former being the second lowest state. The calculated energies of the n,π* transitions for the Ade and Gua bases are in qualitative agreement with the experimental data and undoubtedly testify to the presence of the n,π* transition in their first absorption band (47), although their final relative order is still a matter of debate (27,37). A significantly larger value of the I P /I F ratio at 77 K for the protonated 4-OHE 1 -1-N3Ade in comparison with the I P /I F ratio obtained for the protonated Ade (at identical experimental conditions) suggests that the lowest singlet and triplet states in 4-OHE 1 -1-N3Ade are of n,π* and π,π* character.…”
Section: Resultssupporting
confidence: 74%
“…Large bodies of spectroscopic experimental and computational data for purines, pyrimidines, and their derivatives, as well as for various amino acids, have been published ( ). These data include excited state electronic structures investigated theoretically and fluorescence and/or phosphorescence properties.…”
Section: Introductionmentioning
confidence: 99%
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“…Studies such as these can be compared only indirectly with our transition energies since the absorption coefficient is a function of both l and cz through the relation Previous comparisons with our k values have been reported (Juan, 1975). Many attempts have been made to calculate energy states and hence, the absorption spectra of the purine bases (Bailey, 1970;Berthod et al, 1966Berthod et al, , 1967Callis, 1983;Clementi et al, 1969;Danilov et al, 1980;Fischer-Hjalmars and Nag-Chaudhuri, 1969;Giessner-Prettre and Pullman, 1968;Hug and Tinoco, 1973;Ito and I'Haya, 1976;Kuprievich, 1967;Mely and Pullman, 1969;Packer et al, 1969;Pullman et al, 1968;Savin et al, 1979;Srivastava and Mishra, 1980;Tanaka and Nagakura, 1966). These calculations present formidable problems and, at their present state of development, represent relatively crude approximations.…”
Section: Resultsmentioning
confidence: 99%