Sensing and monitoring of edifenphos molecules based on the quantum chemical approach
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ORIGINAL PAPER
Sensing and monitoring of edifenphos molecules based on the quantum chemical approach Jingyu Zhang 1 & Jingbin Wu 1 & Liang Wu 2 Received: 27 May 2020 / Accepted: 14 September 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The tendency of edifenphos (EDF) species toward boron carbide nanotube (BC3NT) was investigated through density functional theory (DFT) calculations with perfect and defected forms. It was found that perfect BC3NT tube is not capable to adsorb the EDF molecules appropriately. Introducing defects in BC3NT lattice resulted in a noticeable enhancement of interaction with EDF providing the adsorption energy of − 25.66 kcal/mol. It was predicted that the conductivity of complex formed of single vacancy BC3NT tube, SV-BC3NT, and EDF complexes is enhanced by 91.37 times compared with BC3NT tube with no defects. As the solvent dielectric constant increases, a significant change in adsorption energy was reported while slighter variation was observed at dielectric constant values lower than 15. Similar to electric conductivity, the magnetic properties of BC3NT are remarkably enhanced after single vacancy defect and EDF adsorption leads to a highly significant change in magnetic property compared with perfect BC3NT. Keywords Edifenphos . Electronic structure . Charge transfer and magnetic properties
Introduction There has been an upsurge in rice yield which can be due to supervision and control of rice blast which is often caused by Magnaporthe oryzae B. Couch [1], as one of the most harmful rice diseases [2]. The main steps mainly considered to control the rice blast disease consist of planting of resistant cultivars, using fungicides, controlling the planting time, appropriate application of fertilizers, and methods of irrigations. Among miscellaneous methods applied to control rice blast, the synthesis and application of most widely used fungicides such as tricyclazole, probenazole, edifenphos, and iprobenfos have been of a great deal of importance. Despite the high efficiency Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04545-8) contains supplementary material, which is available to authorized users. * Jingyu Zhang [email protected] 1
Department of Chemistry, Heze University Yuncheng campus, Heze 274700, Shandong, China
2
College of Science, Indian Institute of Science, Bangalore, Karnataka, India
of fungicides to control plant diseases, several cases have been reported which show the resistance of plant pathogens such as the gray mold pathogen, Botrytis cinerea, against some fungicides such as benzimidazole and also dicarboximide. Similarly, several kinds of fungicidal resistance behavior have been reported including the apple scab pathogen, Venturia inaequalis, and brown rot pathogen, Monilinia fructicola to sterol demethylation inhibitors and anilinopyrimidine [3–5]. It has been suggested that the sterol demethylation inhibitors are able to interfere with the fungicidal efficiency of phosphorot
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