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论文类型：期刊论文

发表时间：2010-01-29

发表刊物：JOURNAL OF MOLECULAR STRUCTURE

收录刊物：SCIE、EI

卷号：963

期号：2-3

页面范围：228-233

ISSN号：0022-2860

关键字：ICT; Coumarin; Colorimetric; Anion recognition; DFT

摘要：The X-ray diffraction (XRD) studies of a coumarin based hydrazone (receptor 1) have revealed self assembled pseudo double helix architecture involving closed shell O-O interactions besides other supramolecular interactions. The receptor (1) an intramolecular charge transfer (ICT) probe detected acetate, benzoate and dihydrogenphosphate through naked-eye in DMSO. The 1:1 stoichiometry was confirmed for all the anions. The (1)H NMR studies indicated classical and non-classical hydrogen bonding through NH and Ar-H protons of the receptor, respectively, during recognition process of the acetate through receptor (1). The theoretical studies through density functional theory (DFT) using B3LYP exchange functional with the basis set 6-311G** supported the UV-vis and (1)H NMR studies. The time dependent density functional theory (TDDFT) computations of UV-vis excitations for the receptor (1) and receptor-acetate complex agreed well with our experimental findings. The cyclic voltammetric studies also supported formation of receptor-acetate complex. (c) 2009 Elsevier B.V. All rights reserved.