Theoretical Studies on the Structure and Spectroscopic Properties of 2,4-D (2,4-Diclorofenoxiacetic Acid)

María G. Andino, Mariela I. Profeta, Jorge M. Romero, Nelly L. Jorge and Eduardo A. Castro
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María G. Andino: Universidad Nacional del Nordeste, Argentina
Mariela I. Profeta: Universidad Nacional del Nordeste, Argentina
Jorge M. Romero: Universidad Nacional del Nordeste, Argentina
Nelly L. Jorge: Universidad Nacional del Nordeste, Argentina
Eduardo A. Castro: Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), Argentina

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2012, vol. 2, issue 1, 1-11

Abstract: The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. The optimized geometry was calculated via the B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets and the FT-IR spectra was calculated by the density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers show good agreement with the experimental values. A detailed interpretation of the infrared spectra of 2,4-D is reported.

Date: 2012
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