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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microsolvation of uracil and its conjugate bases: A DFT study of the role of solvation on acidity
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Microsolvation of uracil and its conjugate bases: A DFT study of the role of solvation on acidity

机译：尿嘧啶及其共轭碱的微溶剂化：溶剂化对酸度作用的DFT研究

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摘要

The effect of microsolvation on the deprotonation energies of uracil was examined using DFT. The structures of uracil and its N_1 and N _3 conjugate bases were optimized with zero to six associated water molecules. Multiple configurations (upward of 93) of these hydrated clusters were located at PBE1PBE/6-311+G(d,p). Trends in these geometries are discussed, with the waters generally forming chains with small numbers of waters (one-three), rings (three-five waters), or cages (five-six waters). The difference in energy between the N1 and N3 conjugate bases is 13 kcal mol ~(-1) in the gas phase, and it decreases with each added water up to four. At this point the energy difference has been halved, but addition of a fifth or sixth water has little effect on the energy difference. This is understood in terms of the water structures and their ability to stabilize the negatively charged atoms in the conjugate bases.
机译：使用DFT检测了微溶剂化对尿嘧啶去质子能的影响。尿嘧啶及其N_1和N _3共轭碱基的结构已优化为零至六个相关的水分子。这些水合簇的多种构型（93种以上）位于PBE1PBE / 6-311 + G（d，p）。讨论了这些几何形状的趋势，水域通常与少量水域（一水三），环网（三水域五）或网箱（五十六水域）形成链。在气相中，N1和N3共轭碱之间的能量差为13 kcal mol〜（-1），并且每次添加水至多为4时，能量差就会减小。此时，能量差已减半，但是添加第五或第六种水对能量差影响很小。从水结构及其稳定共轭碱中带负电荷的原子的能力方面可以理解这一点。

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