Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals

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• 作者：Matthew Habgood ; Sarah L. Price ; Gustavo Portalone ; Simona Irrera
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2011
• 出版时间：September 13, 2011
• 年：2011
• 卷：7
• 期：9
• 页码：2685-2688
• 全文大小：738K
• 年卷期：v.7,no.9(September 13, 2011)
• ISSN：1549-9626

文摘

The lattice energies of the experimental and several hypothetical crystal structures of the RNA base uracil derivative 5-formyluracil are calculated with a range of methods, based either on the electronic structure of the molecule or the lattice. The explicit modeling of the polarization within the crystal in the model intermolecular potential and the inclusion of an empirical dispersion correction to the periodic density functional energy (DFT-D2) were the only methods able to calculate the energy balance between different conformations, hydrogen bonding, and 蟺鈥撓€ stacking possibilities sufficiently accurately to give the observed structure as the most stable. Even these two methods underestimated the density of the room temperature structure, showing the need for improvement in the modeling of organic crystal structures.