Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family
13 Pág.
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| Language: | English |
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American Chemical Society
2024-07-16
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| Subjects: | Molecular structure, Molecules, Noncovalent interactions, Peptides and proteins, Solvents, |
| Online Access: | http://hdl.handle.net/10261/369189 http://dx.doi.org/10.13039/501100004593 http://dx.doi.org/10.13039/100012818 http://dx.doi.org/10.13039/501100004837 http://dx.doi.org/10.13039/501100011033 https://api.elsevier.com/content/abstract/scopus_id/85198995370 |
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dig-inia-es-10261-3691892024-10-29T21:35:29Z Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family Pulgar, Antonio Valentín, Mónica Rauer, Clemens Pla, Paula Alonso Prados, José Luis Sandín España, Pilar Lamsabhi, A. M. Alcamí, M. Agencia Estatal de Investigación (España) Ministerio de Ciencia e Innovación (España) Comunidad de Madrid Universidad Autónoma de Madrid Red Española de Supercomputación Pulgar, Antonio [0000-0002-7670-0367] Valentín, Mónica [0000-0002-8683-7850] Rauer, Clemens [0000-0001-9935-624X] Pla, Paula [0000-0001-8380-6947] Alonso Prados, José Luis [0000-0001-8704-947X] Sandín España, Pilar [0000-0003-0776-222X] Lamsabhi, A. M. [0000-0002-1509-2513] Alcamí, M. [0000-0002-3753-5215] Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72] Molecular structure Molecules Noncovalent interactions Peptides and proteins Solvents 13 Pág. The sulfonylurea herbicide family has been extensively studied using computational techniques. The most stable conformer structures of the 34 molecules analyzed in gaseous, aqueous, and octanol phases have been determined. The study employed CREST conformational search methods along with the CENSO script to explore all possible conformational structures. Additional evaluations conducted at the B3LYP-D3/6-311+G(d,p) level have enabled the identification of intramolecular stability patterns across the various compounds. It has been discovered that stability is primarily determined by two factors: intramolecular hydrogen bonding involving an NH group adjacent to the sulfonyl group with either N donors or the nearby carbonyl group and potential π-π interactions between the aromatic rings of the molecules. These have been characterized through QTAIM and NCI population analyses. Furthermore, with the goal of developing predictive models for the physicochemical properties of pesticides that include the sulfonylurea family, a statistical analysis among the different properties of the studied molecules has been conducted. Significant correlations have been found between various properties, predicting a promising future for the prediction of characteristics that could assist laboratories in selecting among different pesticides. We acknowledge the financial support received by the project PDC2021-121203-I00 from Spanish Ministry of Science and Innovation (MICINN) and by the project Y2020/EMT-6290 (PRIES-CM) of the Comunidad de Madrid. The authors would also like to thank the Centro de Computación Científica of the UAM (CCC-UAM) the Red Española de Supercomputación (RES) for the generous allocation of computer time and for their continued technical support. Peer reviewed 2024-10-07T15:26:57Z 2024-10-07T15:26:57Z 2024-07-16 artículo http://purl.org/coar/resource_type/c_6501 Journal of Physical Chemistry A 128(29): 5941-5953(2024) 1089-5639 http://hdl.handle.net/10261/369189 10.1021/acs.jpca.4c03259 1520-5215 http://dx.doi.org/10.13039/501100004593 http://dx.doi.org/10.13039/100012818 http://dx.doi.org/10.13039/501100004837 http://dx.doi.org/10.13039/501100011033 39013157 2-s2.0-85198995370 https://api.elsevier.com/content/abstract/scopus_id/85198995370 en #PLACEHOLDER_PARENT_METADATA_VALUE# #PLACEHOLDER_PARENT_METADATA_VALUE# info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PDC2021-121203-I00/ES/SISTEMA EXPERTO DE PREDICCION DEL IMPACTO AMBIENTAL DE PESTICIDAS/ S2020/EMT-6290 Departamento de Protección Vegetal Publisher's version https://doi.org/10.1021/acs.jpca.4c03259 Sí open application/pdf American Chemical Society |
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Molecular structure Molecules Noncovalent interactions Peptides and proteins Solvents Molecular structure Molecules Noncovalent interactions Peptides and proteins Solvents |
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Molecular structure Molecules Noncovalent interactions Peptides and proteins Solvents Molecular structure Molecules Noncovalent interactions Peptides and proteins Solvents Pulgar, Antonio Valentín, Mónica Rauer, Clemens Pla, Paula Alonso Prados, José Luis Sandín España, Pilar Lamsabhi, A. M. Alcamí, M. Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family |
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13 Pág. |
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Agencia Estatal de Investigación (España) |
| author_facet |
Agencia Estatal de Investigación (España) Pulgar, Antonio Valentín, Mónica Rauer, Clemens Pla, Paula Alonso Prados, José Luis Sandín España, Pilar Lamsabhi, A. M. Alcamí, M. |
| format |
artículo |
| topic_facet |
Molecular structure Molecules Noncovalent interactions Peptides and proteins Solvents |
| author |
Pulgar, Antonio Valentín, Mónica Rauer, Clemens Pla, Paula Alonso Prados, José Luis Sandín España, Pilar Lamsabhi, A. M. Alcamí, M. |
| author_sort |
Pulgar, Antonio |
| title |
Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family |
| title_short |
Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family |
| title_full |
Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family |
| title_fullStr |
Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family |
| title_full_unstemmed |
Theoretical Study of Structural and Electronic Trends of the Sulfonylurea Herbicides Family |
| title_sort |
theoretical study of structural and electronic trends of the sulfonylurea herbicides family |
| publisher |
American Chemical Society |
| publishDate |
2024-07-16 |
| url |
http://hdl.handle.net/10261/369189 http://dx.doi.org/10.13039/501100004593 http://dx.doi.org/10.13039/100012818 http://dx.doi.org/10.13039/501100004837 http://dx.doi.org/10.13039/501100011033 https://api.elsevier.com/content/abstract/scopus_id/85198995370 |
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