Effect of external electric field on Cyclodextrin-Alcohol adducts: A DFT study
作者： KUNDAN BARUAH , PRADIP KR BHATTACHARYYA
DOI: 10.1007/S12039-015-0875-1
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摘要: Effect of external electric fields on the interaction energy between cyclodextrin and alcohol was analyzed in light density functional theory (DFT) reactivity (DFRT). Stability cyclodextrin-alcohol adducts measured terms DFT based descriptor, global hardness, electrophilicity, HOMO. observed to be sensitive towards strength as well direction applied field. In addition, pattern follows maximum hardness minimum electrophilicity principles.
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