Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach
In the current study, experimental (UV–visible, Fourier transform infrared [FTIR], 1H-NMR and scanning electron microscope) and computational (UV–visible, FTIR, 1H-NMR, HOMO–LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the firs...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2018-01-01
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| Series: | Journal of Taibah University for Science |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/16583655.2018.1451109 |
| _version_ | 1811236652325011456 |
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| author | Vijay Kumar Simranjeet Singh Rohit Singh Niraj Upadhyay Joginder Singh Pramila Pant Ravindra Singh Bhavana Srivastava Arjun Singh V. Subhose |
| author_facet | Vijay Kumar Simranjeet Singh Rohit Singh Niraj Upadhyay Joginder Singh Pramila Pant Ravindra Singh Bhavana Srivastava Arjun Singh V. Subhose |
| author_sort | Vijay Kumar |
| collection | DOAJ |
| description | In the current study, experimental (UV–visible, Fourier transform infrared [FTIR], 1H-NMR and scanning electron microscope) and computational (UV–visible, FTIR, 1H-NMR, HOMO–LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the first time. Computational studies were performed at the HF/6–311G(d,p) level of theory. It was found that experimental values of UV–visible, FTIR, 1H-NMR and geometric data were in very good agreement with the computational ones. The current study may assist future studies, like spectral analysis, pesticide(s) detection, surface behaviour and decomposition analysis of top selling titled pesticides of world market. |
| first_indexed | 2024-04-12T12:11:34Z |
| format | Article |
| id | doaj.art-bd34c00a5c4043ee89ff920c43673d5b |
| institution | Directory Open Access Journal |
| issn | 1658-3655 |
| language | English |
| last_indexed | 2024-04-12T12:11:34Z |
| publishDate | 2018-01-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Journal of Taibah University for Science |
| spelling | doaj.art-bd34c00a5c4043ee89ff920c43673d5b2022-12-22T03:33:33ZengTaylor & Francis GroupJournal of Taibah University for Science1658-36552018-01-01121697810.1080/16583655.2018.14511091451109Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approachVijay Kumar0Simranjeet Singh1Rohit Singh2Niraj Upadhyay3Joginder Singh4Pramila Pant5Ravindra Singh6Bhavana Srivastava7Arjun Singh8V. Subhose9Regional Pesticides Testing LaboratoryLovely Professional UniversityRegional Pesticides Testing LaboratoryDr. Hari Singh Gour UniversityLovely Professional UniversityCentral Council for Research in Ayurvedic SciencesCentral Council for Research in Ayurvedic SciencesRegional Ayurveda Research Institute for Drug DevelopmentCentral Council for Research in Ayurvedic SciencesRegional Ayurveda Research Institute for Drug DevelopmentIn the current study, experimental (UV–visible, Fourier transform infrared [FTIR], 1H-NMR and scanning electron microscope) and computational (UV–visible, FTIR, 1H-NMR, HOMO–LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the first time. Computational studies were performed at the HF/6–311G(d,p) level of theory. It was found that experimental values of UV–visible, FTIR, 1H-NMR and geometric data were in very good agreement with the computational ones. The current study may assist future studies, like spectral analysis, pesticide(s) detection, surface behaviour and decomposition analysis of top selling titled pesticides of world market.http://dx.doi.org/10.1080/16583655.2018.1451109Acephateglyphosatemonocrotophosphoratespectroscopic analysiscomputational analysis |
| spellingShingle | Vijay Kumar Simranjeet Singh Rohit Singh Niraj Upadhyay Joginder Singh Pramila Pant Ravindra Singh Bhavana Srivastava Arjun Singh V. Subhose Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach Journal of Taibah University for Science Acephate glyphosate monocrotophos phorate spectroscopic analysis computational analysis |
| title | Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach |
| title_full | Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach |
| title_fullStr | Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach |
| title_full_unstemmed | Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach |
| title_short | Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach |
| title_sort | spectral structural and energetic study of acephate glyphosate monocrotophos and phorate an experimental and computational approach |
| topic | Acephate glyphosate monocrotophos phorate spectroscopic analysis computational analysis |
| url | http://dx.doi.org/10.1080/16583655.2018.1451109 |
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