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• W2044462413 startingPage "3534" @default.
• W2044462413 abstract "Benchmark ab initio calculations at the correlated level are reported for ten isomers of the uracil dimer (U·U): six are doubly N−H···O hydrogen bonded, three have a C−H···O and an N−H···O hydrogen bond, and one is doubly C−H···O hydrogen bonded. Their structures were optimized at the correlated level by using second-order Møller−Plesset perturbation theory (MP2), resolution of identity MP2 (RIMP2), and the binding energies De calculated with the coupled-cluster method with singles, doubles, and iterative triples, CCSD(T). The MP2 and RIMP2 binding energies De are extrapolated to the complete basis set (CBS) limit, using the aug-cc-pVXZ (X = D, T, Q) basis sets, giving binding energies accurate to ±0.07 kcal/mol. With one exception, the correlation energy contributions at the CCSD(T) level increase the binding energies, although the changes are small, +0.03 to −0.27 kcal/mol (or 0.1% to 2.2%). The most stable isomer is the doubly N1−H···O hydrogen-bonded HB4 form, with De[CCSD(T)]= −19.04 kcal/mol. The biologically relevant HB2 dimer has De[CCSD(T)] = −12.64 kcal/mol, and the HB5 dimer that constitutes the main structural motif of the uracil crystal has −13.20 kcal/mol. The “Calcutta” dimer, which occurs in an RNA hexamer, is among the weakest isomers, with De[CCSD(T)] = −9.81 kcal/mol. We compare to the binding energies calculated with the B3LYP, PBE, and PW91 density functionals; the PW91/6-311++G(d,p) binding energies agree with the CBS benchmark values, to within <2%. A useful single-molecule descriptor for the strengths of the individual hydrogen bonds can be derived from the gas-phase acidity ΔE0(A−H) of the N−H or C−H donor groups and the gas-phase proton affinity PA0(B) of the CO groups of the uracil monomer. The calculated hydrogen bond energies correlate well with the difference between gas-phase acidity and basicity, ΔE0(A−H) − PA0(B)." @default.
• W2044462413 created "2016-06-24" @default.
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• W2044462413 date "2007-03-15" @default.
• W2044462413 modified "2023-10-17" @default.
• W2044462413 title "Isomers of the Uracil Dimer: An ab Initio Benchmark Study" @default.
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• W2044462413 doi "https://doi.org/10.1021/jp0683162" @default.
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