Speaking of HPLC, does the following make sense to you guys? The vibrational properties of the bee-killer imidacloprid insecticide: A molecular description For this purpose, high performance liquid chromatography (HPLC) is usually employed; infrared and Raman spectroscopy, however, are simple and viable techniques that can be adapted to portable devices for field application. In this communication, state-of-the-art quantum level simulations were used to predict the infrared and Raman spectra of the most stable conformer of imidacloprid. Four molecular geometries were investigated in vacuum and solvated within the Density Functional Theory (DFT) approach employing the hybrid meta functional M06-2X and the hybrid functional B3LYP. TheM062X/PCMmodel proved to be the best to predict structural features, while the values of harmonic vibrational frequencies were predicted more accurately using the B3LYP functional. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 185 (2017) 245–255 *********************************************** The BEE-L mailing list is powered by L-Soft's renowned LISTSERV(R) list management software. For more information, go to: http://www.lsoft.com/LISTSERV-powered.html