N,N’-双水杨醛缩环己二胺指纹区拉曼光谱研究

A Study on Raman Spectra of Bis(Saliaylaldehyde 1,2-Cyclohexanediiminato) in Fingerpoint Region

采用633 nm激光器,检测了合成的N,N’-双水杨醛缩环己二胺产物在指纹区的拉曼光谱,并根据密度泛函理论对其拉曼光谱进行理论模拟.该分子拉曼光谱检测值和理论值比较表明:在位移800 cm-1,该物质有一特征峰,初步将其归属为C—N==C两碳原子围绕N原子的剪式振动和苯环碳骨架伸缩振动的协同振动,这是该物质多个原子的集体振动模.拉曼图谱检测值和理论值相比表明,在指纹区,两者总的来说是一致的,但也有一定的差异,其主要原因是检测样品是多个分子的聚集体,分子基团的振动受到分子间相互作用的影响,而理论值计算的只是根据该物质气态的一个分子.

The Raman spectra of bis（saliaylaldehyde 1,2-cyclohexanediiminato） were measured by excited wave-length 633 nm in fingerprint rang：below 1 000 cm-1 and its theoretical curves were simulated by B3LYP/3-21G＊ basis set according to density functional theory.The results of comparison between theoretical and observed values show that there is in agreement in fingerprint region,and there is a characteristic vibrational peak at 800 cm-1,which could be assigned scissor vibration of C—N==C with stretching vibrations of C==C in benzene ring.In addition,there are some differences in intensities between observed and theoretical curves due to differences of aggregations.the observed values were detected at solid powder which was composed of many molecules while calculated values were simulated according to a single molecular in gas phase conditions and the effects of the inter-or/and intra-molecule were not considered.