Article,
The vibrational properties of the bee-killer imidacloprid insecticide: A molecular description
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, (2017)
DOI: 10.1016/j.saa.2017.05.051
Abstract
The chemical imidacloprid belongs to the neonicotinoids insecticide
class, widely used for insect pest control mainly for crop protection.
However, imidacloprid is a non-selective agrochemical to the insects and
it is able to kill the most important pollinators, the bees. The high
toxicity of imidacloprid requires controlled release and continuous
monitoring. 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. The M062X/PCM model,proved to be the best
to predict structural features, while the values of harmonic vibrational
frequencies were predicted more accurately using the B3LYP functional.
(C) 2017 Elsevier B.V. All rights reserved.
