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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of Tautomeric Forms of Uracil.i.Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies
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Theoretical Study of Tautomeric Forms of Uracil.i.Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies

机译：尿嘧啶互变异构形式的理论研究.i。相对稳定性及其与质子亲和力和去质子焓的关系

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摘要

The potential-energy surface of the uracil tautomerization is comprised of 12 different tautomeric forms,except uracil itself.Their optimized structures are determined at the B3L YP/6-31+G(d,p)computational level.Five structures are reported for the first time,although four of them fall into the relative-energy interval already investigated in the past.The relative order of stability of all uracil structures is established.The already investigated in the past.The relative order of stability of all uracil structures is established.The proton affinities (PAs) and the deprotonation enthalpies(DPEs) of the atoms or bonds involved in the tautomerization process are calculated at the same computational level.The PAs and DPEs values sensitively depend on the tautomeric form,with the PAs of the oxygen and nitrogen atoms ranging from 815 to 947 kJ mol~(-1) and the DPEs of the OH and NH groups from 1295 to 1448 kJ mol~(-1).The relative energies of the uracil structures with respect to uracil are then rationalized in terms of a second-order polynomial of the difference between their mean PAs and DPEs.
机译：尿嘧啶互变异构的势能表面由12种不同的互变异构形式组成，但尿嘧啶本身除外。它们的优化结构在B3L YP / 6-31 + G（d，p）计算水平上确定。第一次，尽管其中四个落入了过去已经研究过的相对能区间。建立了所有尿嘧啶结构的相对稳定性。过去已经研究了。建立了所有尿嘧啶结构的相对稳定性。互变异构过程中涉及的原子或键的质子亲和力（PAs）和去质子化焓（DPEs）的计算水平相同.PAs和DPEs值敏感地取决于互变异构形式，氧的PAs氮原子范围为815至947 kJ mol〜（-1），OH和NH基团的DPE为1295至1448 kJ mol〜（-1）。尿嘧啶结构相对于尿嘧啶的相对能量为然后根据其平均PA和DPE之间的差的二阶多项式进行合理化。

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