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Title: Molecular Sensors for Anions - A Computational Study
Keywords: Computational, Anion Sensing, Chromogenic, DFT, TDDFT, Molecular Dynamics
Issue Date: 29-Jul-2011
Citation: XIE HUIFANG (2011-07-29). Molecular Sensors for Anions - A Computational Study. ScholarBank@NUS Repository.
Abstract: Anion sensing has gained much attention over the past two decades due to the importance of anions in chemical, biological and environmental processes. It is desirable not only to design a sensor that consists of a selective receptor, but also gives an immediate optical response via an indicator. Computational studies of a few such systems are presented in this work. This thesis begins with a systematic study of various functional groups which are commonly employed in anion receptors, followed by a benchmark study of the excitation energies of several chromogenic molecules. Subsequently, chromogenic anion sensor systems, which include the N-amino thiourea and azo-phenol thiourea systems, were explored with density functional theory (DFT) methods. Finally, an amide-based cyclophane system, which is effective for the weakly basic nitrate anion, and a tri-thiourea-based cyclophane system were investigated by means of DFT calculations and molecular dynamics simulations.
Appears in Collections:Ph.D Theses (Open)

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