Enthalpies of Solution of the Nucleic Acid Bases. 6. Guanine in Aqueous HCl and NaOH, and Guanine Hydrochlorides in Aqueous HCl

Kilday, Marthada V.

doi:10.6028/jres.086.016

Cited by 9 publications

(2 citation statements)

References 13 publications

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“…Experimental data on guanine are few in number. To our knowledge, there is an old measurement of Δ f H 298 ° (cr), , two determinations of enthalpy of sublimation, , and heat capacity measurements. , The use of these data together with the C p ,298 ° (g) value calculated in this work give a discrepancy between the theoretical and experimental enthalpies of formation Δ f H 298 ° (g) from (17 to 36) kJ·mol −1 . Assuming experimental values of Δ f H 298 ° (cr), , a good agreement between calculated and experimental Δ f H 298 ° (g) values can result from the Δ cr g H 298 values of about 200 kJ·mol −1 .…”

Section: Resultsmentioning

confidence: 71%

Enthalpies of Formation of DNA and RNA Nucleobases from G3X Theory

Дорофеева

Vogt

2009

J. Chem. Eng. Data

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The Gaussian-3X (G3X) method has been used to calculate accurate values of the gas-phase enthalpies of formation of all five DNA and RNA nucleobases: thymine, adenine, cytosine, guanine, and uracil, whose experimental gas-phase study is a difficult problem because of the low vapor pressures. Only for uracil, the published experimental value agrees well with the theoretical one. However, the revision of available experimental data on enthalpies of formation for compounds in the solid phase and enthalpies of sublimation allowed us to recommend a set of self-consistent thermochemical data for thymine, adenine, and cytosine, which lead to good agreement between experimental and theoretical gas-phase enthalpies of formation. To obtain more reliable values of enthalpy of sublimation at 298.15 K, the heat capacity values of gaseous compounds were calculated by standard statistical thermodynamics formulas using molecular parameters determined from B3LYP/6-31G(2df,p) calculations. The following values are recommended based on G3X calculations and a revision of published experimental data:thymine, g, 298.15 K) ) (-338.0 ( 2.5) kJ • mol -1 , ∆ f H 298 °(cytosine, g, 298.15 K) ) (-69.5 ( 3.5) kJ • mol -1 , and ∆ f H 298 °(adenine, g, 298.15 K) ) (225.7 ( 3.5) kJ • mol -1 . Because of a lack of reliable experimental data for guanine, the theoretical G3X value is recommended for this compound: ∆ f H 298 °(guanine, g, 298.15 K) ) (16.0 ( 5.0) kJ • mol -1 .

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Section: Resultsmentioning

confidence: 71%

Enthalpies of Formation of DNA and RNA Nucleobases from G3X Theory

Дорофеева

Vogt

2009

J. Chem. Eng. Data

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“…1 Krebs and Kornberg (1957), Wilhoit and Shiao (1964), Phillips et al (1965), Phillips (1966), Alberty (1969), Brown (1969), Cox and Pilcher (1970), Herskovits and Bowen (1974), Nabavian et al (1977), Sabbah et al (1977), Høiland and Holvik (1978), Kilday (1978a,b,c,d), Wilson et al (1979), Bardi et al (1980), Ramirez and Marecek (1980), Sabbah (1980), Stern and Oliver (1980), Teplitsky et al (1980), Ahmed et al (1981), Glukhova et al (1981), Kilday (1981), Jasra and Ahluwalia (1982), Teplitsky et al (1982), Kanbour et al (1983), Kirklin and Domalski (1983), DeVoe and Wasik (1984), Høiland et al (1984), Stern and Hubler (1984), Zielenkiewicz et al (1984), Apelblat (1986), Dawson et al (1986), Gajewski et al (1986), Colbert et al (1987), Buckin (1988), Tewari et al (1988), Buckin et al (1989), Goldberg and Tewari (1989), Kishore et al (1989), Kishore and Ahluwalia (1990a,b), Paljk et al (1990), Goldberg and Tewari (1991), Tewari et al (1991), Zolkiewski and Zielenkiewicz (1991), …”

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confidence: 96%