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


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Article Info

DATE

2015-06

AUTHORS

KUNDAN BARUAH, PRADIP KR BHATTACHARYYA

ABSTRACT

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 AbstractCyclodextrin-alcohol adducts show remarkable response towards the strength and direction of the applied electric field. Cyclodextrin-alcohol adducts show remarkable response towards the strength and direction of the applied electric field. More... »

PAGES

1109-1117

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s12039-015-0875-1

DOI

http://dx.doi.org/10.1007/s12039-015-0875-1

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