Effect of external electric field on Cyclodextrin-Alcohol adducts: A DFT study

Journal of Chemical Sciences

Kundan Baruah¹  Pradip Kr Bhattacharyya1¹ 

[1] Department of Chemistry, Arya Vidyapeeth College, Guwahati 781 016, Assam, India$$

关键词: Membrane;    electric field;    DFT;    reactivity descriptor;    MHP.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Effect of external electric fields on the interaction energy between cyclodextrin and alcohol was analyzed in the light of density functional theory (DFT) and density functional reactivity theory (DFRT). Stability of the cyclodextrin-alcohol adducts was measured in terms of DFT based reactivity descriptor, global hardness, electrophilicity, and energy of the HOMO. Stability of adducts was observed to be sensitive towards the strength as well as direction of the applied external electric field. In addition, reactivity pattern follows the maximum hardness and minimum electrophilicity principles.

【 授权许可】

Unknown