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乳清酸是配位化学中的一种良好配体.它的酮式和烯醇式互变异构体,以及不对称结构,使其成为多用途的多齿有机配体.为充分理解其空间构型、异构化过程以及获得一些有用的参数,使用Gaussian 98程序包在B3LYP/6-311+G~*基组水平上优化了乳清酸的结构,发现1a是能量上最稳定的构型.计算结果显示,空间效应、氢键和共轭相应在维持其特定结构中发挥了重要作用.对质子转移过程的研究表明,质子转移的能垒相对较高,而顺反异构的能垒相对较高.IR光谱可以帮助我们区别不同乳清酸异构体,并识别光谱实验的谱图.
Orotic acid is a good ligand in coordination chemistry and its keto and enol tautomers, as well as asymmetric structures, make it a versatile multidentate organic ligand. To fully understand its Space configuration, isomerization process and some useful parameters were obtained. The structure of orotic acid was optimized at the level of B3LYP / 6-311 + G ~ * using the Gaussian 98 package. It was found that 1a was the most energetically stable The results show that space effect, hydrogen bond and conjugation play an important role in maintaining their specific structure. Studies on the proton transfer process show that the energy barrier of proton transfer is relatively high, while cis-trans The energy barrier is relatively high, and IR spectroscopy can help us distinguish between different orotic acid isomers and to identify spectra of spectroscopic experiments.