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

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 desc...

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Bibliographic Details
Published in:Journal of chemical sciences (Bangalore, India) India), 2015-06, Vol.127 (6), p.1109-1117
Main Authors: BARUAH, KUNDAN, BHATTACHARYYA, PRADIP KR
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Summary: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. Graphical Abstract Cyclodextrin-alcohol adducts show remarkable response towards the strength and direction of the applied electric field.
ISSN:0974-3626
0973-7103
DOI:10.1007/s12039-015-0875-1