Spectroscopy and Spectral Analysis, Volume. 31, Issue 6, 1541(2011)
Raman Scattering Calculations Studies of Malachitegreen Isothiocyanate
Malachite green isothiocyanate(MGITC)is a Raman probe molecule that was applied to cells detection, tissue composition detection and cells stain imaging. In the present 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 based on STO-3G level, then two theoretical Raman spectra were carefully compared with experimental spectra, and good agreements were obtained between the theoretical and experimental results. MGITC structure parameters were given also in the paper including bond lengths and bond angles etc. Vibrational modes were assigned to all bands in the range between 550 and 4 200 cm-1. This work will facilitate the application of MGITC Raman probe for biology.
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GUO Mo-ran, CAI Hong-xing, CHEN Gao, FAN Ya, ZHANG Xi-he. Raman Scattering Calculations Studies of Malachitegreen Isothiocyanate[J]. Spectroscopy and Spectral Analysis, 2011, 31(6): 1541
Received: Aug. 5, 2010
Accepted: --
Published Online: Jan. 5, 2012
The Author Email: Mo-ran GUO (gmr.1988@yahoo.com.cn)