Structural, Bonding and Reactivity Studies of Metal-Based Materials by Using Quantum Mechanic Calculations and Application of Theories in the Design of Molecular Functional Materials

1
Structural, Bonding and Reactivity Studies of
Metal-Based Materials by Using Quantum Mechanic
Calculations and Application of Theories in the
Design of Molecular Functional Materials

• Department of Chemistry Professor Vivian
  Wing-wah Yam and Dr Wai Han Lam

2
Research Interest
During the past fifty years, with the enormous
increase in the power and efficiencies of
computers as well as rapid development of
computational methods, computational studies
become an indispensable tool in understanding
the problems in chemistry and yield information
which is complementary to experimental work in
many areas of chemistry. One of our research
interests is focused on the structural and
reactivity studies of the metal-based materials
by using advanced quantum calculations. Through
the computational studies, a fundamental
understanding on the relationship between the
structure-property and structure-reactivity of
the materials can be established and this is
very useful to the design of the new materials
according to their applications. 
Methods Density functional theory and ab initio
calculations Software Gaussian03
3
Current Project Results
To investigate the nature of both the ground and
the excited states involved in the absorption
and emission of the luminescent metal
complexes, which provides an important guidance
for the design of the electronic and optical
materials.
LUMO
LUMO1
(a)
(b)
HOMO
HOMO-1
Spatial plots of the molecular orbitals for
Ph2PN(nPr)PPh2Au2(CCPh)2
Spatial plots of the lowest (left) and highest
(right) SOMOs for Cu4(PH3)4(m3-?1,?1,?2-CCC6H4O
Me-p)3 at the optimized geometry of the HOMO
? LUMO (a) and HOMO2 ? LUMO2 (b) triplet
excited-states