Stability and spatial arrangement of the 2,4-dichlorophenoxyacetic acid and beta-cyclodextrin inclusion compound: A theoretical study

作者：Pereira Robson A; Anconi Cleber P A^*; Nascimento Clebio S Jr; De Almeida Wagner B; Dos Santos Helio F

来源：Chemical Physics Letters, 2015, 633: 158-162.

DOI：10.1016/j.cplett.2015.05.044

The present letter reports results from a comprehensive theoretical analysis of the inclusion process involving 2,4-dichlorophenoxyacetic acid (2,4-D) and beta-cyclodextrin (beta-CD) for which the experimental data of formation is available. Spatial arrangement and stabilization energies were evaluated in gas phase and aqueous solution through density functional theory (DFT) and through the use of SMD implicit solvation approach. The discussed methodology was applied to predict the stability and identify the most favorable form (deprotonated or neutral) as well as the most probable spatial arrangement of the studied inclusion compound.

• 出版日期2015-7-16