Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/138021
Title: FIRST PRINCIPLES STUDIES OF ELECTRONICALLY EXCITED SPECIES
Authors: WONG ZI CHENG
Keywords: TD-DFT, fluorescence lifetimes, intersystem crossing, energy transfer
Issue Date: 22-Aug-2017
Citation: WONG ZI CHENG (2017-08-22). FIRST PRINCIPLES STUDIES OF ELECTRONICALLY EXCITED SPECIES. ScholarBank@NUS Repository.
Abstract: The study of electronically excited states is required for insights into ultrafast events such as the radiationless decay in DNA. In this work, the characterisation of a molecule’s excited state and the various processes by which the excited state can relax and return to the ground state are examined using computational methods. First, time-dependent density functional theory (TD-DFT) with various exchange-correlation (XC) functionals were used to examine various photophysical properties of syn bimane derivatives, including their absorption, emission, solvatochromism, and fluorescence lifetimes. Next, TD-DFT is used in conjunction with non-empirically tuned range-separated XC functionals to model fluorescence lifetimes under different approximations for the emitting molecule. Intersystem crossing in the bimanes is then examined to explain the difference between the photophysical behaviour of syn and anti bimanes. Finally, a bimane dimer system is used as a model towards the study of the energy transfer process after electronic excitation
URI: http://scholarbank.nus.edu.sg/handle/10635/138021
Appears in Collections:Ph.D Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
WongZC.pdf4.77 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

75
checked on Jun 6, 2019

Download(s)

6
checked on Jun 6, 2019

Google ScholarTM

Check


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