Zhu Yuan-ye, Zhou Mi
Guang Pu Xue Yu Guang Pu Fen Xi. 2015 May;35(5):1258-61.
Urea family plays significant role in the bio-science area. Because of the unique frame, they can form Hydrogen bond with water as well as other substance. Hydrogen bonds are normal weak interactions in the system of bio-molecules. A Raman spectrum is the most powerful method to obscure the Hydrogen bond interaction between molecules. Initially, we measure the Raman spectra of DMU crystal, and then use density function theory with a B3LYP/6-311G* * basis set to optimize the geometry structure and calculate the vibrational frequency of gas phase DMU, which assigns the Raman pecks. Then, measure the solvent. When dissolving DMU in water, the interaction between DMU-DMU will replaced by the interaction between water-DMU. The orbital hybridization of nitrogen atoms changes from the solid-state the sp' orbital hybridization to sp3. So, the frame of this molecule goes from in-planet to out of plant during this process.
尿素家族在生物科学领域发挥着重要作用。由于其独特的结构，它们既能与水也能与其他物质形成氢键。氢键是生物分子体系中常见的弱相互作用。拉曼光谱是揭示分子间氢键相互作用的最有力方法。最初，我们测量了二甲基脲（DMU）晶体的拉曼光谱，然后使用密度泛函理论，采用B3LYP/6 - 311G**基组来优化气相DMU的几何结构并计算其振动频率，从而确定拉曼峰的归属。接着，测量溶剂。当将DMU溶解于水中时，DMU - DMU之间的相互作用会被水 - DMU之间的相互作用所取代。氮原子的轨道杂化从固态时的sp'轨道杂化变为sp3杂化。因此，在这个过程中该分子的结构从平面内变为平面外。
