Structural Study of Organic Compounds based on the First Principle

关于1，2-水溶液中的密度功能研究。1，2-dimethoxyethane（DME）的适应性行为在实验和理论结构化学领域被捕获了很长一段时间。DME的适应性稳定性是众所周知的，因为它受到强烈的受强烈的环境影响。在目前的研究中，我们观察到了拉曼DME在各种集中解决方案中的规范性能源，并通过高密度功能理论（DFT）通过Tomasi的可极化连续模型（PCM）根据DME的规范性稳定机制在明确解决方案中的规范性稳定机制。在气相中，TTT调节器是最稳定的，也是TGG'调节器，由内部分子1，5-CH. O交互稳定，是第二部分。PCM模拟显示，在一个明确的解决方案中，TGT适配器是最稳定的，TGG适配器是第二。TGG调整器在一个明确的解决方案中非常稳定 ... More 因为在这个分区的时刻，这个冷却器比其他的冷却器要大得多。根据《拉曼光谱观察》，理论结果在理论上取得了很好的一致性。The present study has indicated that the dielectric property of aqueous environment strong affects the conformational stabilization of DME。Density Functional Studies on Computational Accuracy in Normal Coordinate Analysis for Basic Molecules。最近，密度功能理论得到了快速发展，并且显示出它在实际时间内计算了化学性质。在“Tables of Molecular Vibrational Frequencies”（T. Shimanouchi， 1972年。B3 LYP使用较大的基础集与观察到的波浪在约5%的准确性上达成了良好的协议。作为化合物进入光环，计算的波浪倾向于考虑到较低波浪形的侧面。Less（低）

Density Functional Study on 1,2-Dimethoxyethane in Aqueous Solution. Conformational behavior of 1,2-dimethoxyethane (DME) in aqueous solution has been attracted in the field of experimental and theoretical structural chemistry for a long time. The conformational stability of DME is known to be strongly affected by solvent environment. In the present study, we have observed the Raman spectra of DME in aqueous solution at various concentrations and have calculated the conformational energies by density functional theory (DFT) via Tomasi's polarizable continuum model (PCM) to understand the conformational stabilization mechanism of DME in aqueous solution. In the gas phase, the TTT conformer is the most stable and the TGG' conformer, as stabilized by an intramolecular 1,5-CH・・・O interaction, is the second. The PCM ealculations show that in aqueous solution the TGT conformer is the most stable and the TGG conformer is the second. The TGG conformer is greatly stabilized in aqueous solution … More because of the dipole moment of this conformer which is much larger than that of the other conformers. The theoretical results are in excellent agreement with the Raman spectroscopic observations. The present study has indicated that the dielectric property of aqueous environment strongly affects the conformational stabilization of DME.Density Functional Studies on Computational Accuracy in Normal Coordinate Analysis for Basic Molecules. Recently, density functional theory has rapidly developed and has shown that it calculates accurate chemical properties in a practical time. For the purpose of examining calculation accuracy in normal coordinate analysis using the density functional method, vibrational calculations were carried out using fundamental molecular observation wavenumbers which were reported in "Tables of Molecular Vibrational Frequencies" (T. Shimanouchi, 1972). The calculated wavenumbers by B3LYP using large basis sets are in good agreement with the observed wavenumbers at the accuracy of about 5%. As for the compounds involving halogens, calculated wavenumbers tend to deviate considerably to the lower wavenumber side. Less