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- W2070115525 abstract "We present the geometries of purine, adenine, 2-aminopurine, 6-methoxypurine, 6-methylaminopurine and 9-methyladenine as predicted by ab initio calculations. The geometries were obtained at the second order perturbation level of theory, using a medium-sized basis set (MP2/6–31G(d). Stability with respect to basis set changes was investigated with larger basis sets (cc-pVDZ and 6–311 + + G(2d,p)) for adenine and purine. We used density functional theory (DFT) with the Becke three-parameter (B3) functional for exchange and the Lee-Yang-Parr (LYP) functional for the correlation part to predict equilibrium geometries of selected molecules of the purine series. The basis set dependence was also investigated at the DFT level of theory. The 1-H-9-H-imino tautomer of 2-aminopurine was investigated at the MP2/6–31G(d) level, and it was found to be about 127 kJ/mol less stable in vacuum than the 9-H-2-aminopurine. The 7-H↔9-H tautomeric equilibrium of purine and 2-aminopurine was investigated in vacuum and in water solution. The Onsager and polarized continuum models were used in self-consistent reaction field calculations to describe the solvent-solute interaction. In vacuum, the 9-H tautomeric form is favored by 16.5 and 18.8 kJ/mol for purine and 2-aminopurine, respectively. In water solution, the 7-H tautomer is stabilized relative to the 9-H form. The energy difference between the two forms is reduced to 3.0 kJ/mol for purine and to 11.2 kJ/mol for 2-aminopurine." @default.
- W2070115525 created "2016-06-24" @default.
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- W2070115525 date "1996-11-01" @default.
- W2070115525 modified "2023-09-27" @default.
- W2070115525 title "Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives" @default.
- W2070115525 cites W1579716589 @default.
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- W2070115525 cites W1965979291 @default.
- W2070115525 cites W1966941120 @default.
- W2070115525 cites W1970335347 @default.
- W2070115525 cites W1971275758 @default.
- W2070115525 cites W1972877075 @default.
- W2070115525 cites W1981019729 @default.
- W2070115525 cites W1982356449 @default.
- W2070115525 cites W1982850138 @default.
- W2070115525 cites W1993077801 @default.
- W2070115525 cites W1997590753 @default.
- W2070115525 cites W1999143683 @default.
- W2070115525 cites W2001464469 @default.
- W2070115525 cites W2006806329 @default.
- W2070115525 cites W2007241511 @default.
- W2070115525 cites W2013748907 @default.
- W2070115525 cites W2017787052 @default.
- W2070115525 cites W2018830646 @default.
- W2070115525 cites W2023271753 @default.
- W2070115525 cites W2026592227 @default.
- W2070115525 cites W2029581677 @default.
- W2070115525 cites W2030320141 @default.
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- W2070115525 cites W2038533471 @default.
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- W2070115525 cites W2046203418 @default.
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- W2070115525 cites W2052692285 @default.
- W2070115525 cites W2053394963 @default.
- W2070115525 cites W2053809383 @default.
- W2070115525 cites W2057809835 @default.
- W2070115525 cites W2059230772 @default.
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- W2070115525 cites W2081397502 @default.
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- W2070115525 cites W41513738 @default.
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- W2070115525 doi "https://doi.org/10.1016/0301-0104(96)00184-x" @default.
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