【作者】 郭沫然； 蔡红星； 陈高； 范雅； 张喜和；

【Author】 GUO Mo-ran,CAI Hong-xing,CHEN Gao,FAN Ya,ZHANG Xi-he~* International Joint Research Center for Nanophotonics and Biophotonics,CUST,Changchun 130022,China;ILPB,and UB, USA

【机构】 长春理工大学国际纳米光子学与生物光子学联合研究中心；

【摘要】 异硫氰基-孔雀石绿(malachite green isothiocyanate,MGITC)是应用于细胞探测,生物组织成份探测和细胞成像等方面的拉曼探针分子。本文首先由MGITC分子的结构图,并用密度泛函(DFT)算法对其进行了空间结构优化;然后分别用Hartree-Fock(HF)和MP2两种算法基于STO-3G基组计算了它的拉曼光谱与红外光谱,给出光谱强度图;并对比了2种算法的拉曼光谱图和其实验光谱图,结果显示了很好的一致性这些工作将促进MGITC作为探针分子在生物学领域的应用。更多还原

【Abstract】 Malachite green isothiocyanate(MGITC)is a Raman probe molecule which is applied to cells detection,tissue composition detection and cells stain imaging.In this work,MGITC molecular structure was optimized by density functional theory (DFT) calculation.MGITC molecular Raman spectra and infrared spectra were calculated with Hartree-Fork theory and MP2 theory at STO-3G level,then two theoretical Raman spectra were carefully compared with experimental spectra,good agreements were obtained between the theoretical and experimental results.This work will facilitate the application of MGITC Raman probe for biology.更多还原