Page 116 - Book of Abstracts

th
8 Biannual Conference on Chemistry - CHEM 08

Molecular Design of Fluorescent Compounds for the

Detection of Metal Ions: A Computational Study

Saadullah Aziz
king abdulaziz University

ABSTRACT
The purpose of the present study is to investigate the reason for the
difference in the fluorescent intensity of a new Schiff -base ligand namely
bis-2-hydroxybenzilidene-diamine (LH2) upon cation binding with
transition metals (such as, Ag , Cu , Zn , Cu , and Al ). Even though of
+2
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+2
+
+3
the existence of numerous application for such molecules in many
research areas (chemical biology, medicinal chemistry, analytical
chemistry, and molecular biology), The exact nature and geometry of the
cation binding is not clear.
We aim to do extensive theoretical study of the ground and excited
electronic state of these compounds. The sensitized mechanism will be
discussed in details by exploring all the possible geometries and the
electronic structures of Ligand (LH2) and their metal complexes using
DFT methods. Furthermore, simulation of the electronic absorption and
emission spectra will be conducted using time-dependent DFT (TD-DFT)
calculations and SAC-CI method.
In this project, the influence of solvents of different polarity and/or the
influence of substituents in fluorescent intensity will be investigated.
Proton affinities which are difficult to access experimentally will be
computed theoretically. The proton affinity (PA) of the LH2 derivatives
will be investigated in the gas phase as well as in solution at the B3LYP
level of theory.

BOOK OF ABSTRACTS CHEM 08 (2020) Page 115