Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/32458
Title: Molecular Sensors for Anions - A Computational Study
Authors: XIE HUIFANG
Keywords: Computational, Anion Sensing, Chromogenic, DFT, TDDFT, Molecular Dynamics
Issue Date: 29-Jul-2011
Source: 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.
URI: http://scholarbank.nus.edu.sg/handle/10635/32458
Appears in Collections:Ph.D Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
XieHF.pdf13.51 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

219
checked on Dec 11, 2017

Download(s)

181
checked on Dec 11, 2017

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.