M. B. Silva, R. C. Santos, A. Cunha
Oct 12, 2016
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Journal
Crystal Growth & Design
Abstract
Boric acid (H3BO3) is being used effectively nowadays in traps/baits for the management of Aedes aegypti L. and Aedes albopictus Skuse species of mosquitos, which are the main spreading vectors for diseases like malaria, dengue, and zika worldwide. Due to its renewed importance, we have studied in this work the structural, electronic, and optical properties of its molecular triclinic H3BO3-2A and trigonal H3BO3-3T polymorphs within the framework of density functional theory (DFT) at the local density and generalized gradient levels of calculations, LDA and GGA, respectively, improving and extending previously published theoretical results on triclinic boric acid structural properties. In addition, the optical absorption of the 2A polymorph was measured in this work for the sake of comparison with our DFT estimate. In comparison to published X-ray diffraction data, unit cell deviations as small as Δa ∼ −0.13 A (−0.12 A), Δb ∼ −0.13 A (−0.12 A), Δc ∼ 0.18 A (−0.31 A), and interplanar distance deviation Δd ∼...