Study and explain about followings

1.| Atomic orbitals and molecular orbital

2.| HOMO(×
×  
      and LUMO(  
     ) :
orbital bӏ phân tӱ chiӃm cao nhҩt and orbital phân tӱ trӕng thҩp nhҩt
3.| ëablonski¶s Diagram
4.| Photoluminescence: sӵ phát huǤnh quang
5.| Electroluminescence: sӵ phát điӋn quang
6.| Exciton: phân tӱ exciton
7.| UV-Vis spectrophotometry: đo quang phә UV-Vis

The materials you will synthesize. You should understand the reaction mechanism

Reference for making heteroaromatic cpmpouds. Also you need find out more of references for
making similar compounds

An   is a bound state of an electron and hole which are attracted to each other by the
electrostatic Coulomb force. It is an electrically neutral quasiparticle that exists in insulators,
semiconductors and some liquids. The exciton is regarded as an elementary excitation of
condensed matter that can transport energy without transporting net electric charge.[2]

An exciton forms when a photon is absorbed by a semiconductor. This excites an electron

from the valence band into the conduction band. In turn, this leaves behind a localized
positively-charged hole. The electron in the conduction band is then attracted to this localized
hole by the Coulomb force. This attraction provides a stabilizing energy balance.
Consequently, the exciton has slightly less energy than the unbound electron and hole. The
wavefunction of the bound state is said to be ×
, an exotic atom state akin to that of a
hydrogenatom. However, the binding energy is much smaller and the particle's size much
larger than a hydrogen atom. This is because of both the screening of the Coulomb force by
other electrons in the semiconductor ( ie., its dielectric constant), and the small effective
masses of the excited electron and hole. The recombination of the electron and hole, i.e. the
decay of the exciton, is limited by resonance stabilization due to the overlap of the electron
and hole wave functions, resulting in an extended life time for the exciton.

The electron and hole may have either parallel or anti-parallel spins. The spins are coupled by
the exchange interaction, giving rise to exciton fine structure. In periodic lattices, the
properties of exciton show momentum (k-vector) dependence.

The concept of excitons was first proposed by Yakov Frenkel in 1931,[3] when he described
the excitation of atoms in a lattice of insulators. He proposed that this excited state would be
able to travel in a particle-like fashion through the lattice without the net transfer of charge.

è 

Cơ chӃ biӃn đәi năng lưӧng mһt trӡi thành dòng điӋn trong pin nói chung xҧy ra như sau: (1) điӋn tӱ bӏ quang tӱ
kích thích nhҧy lên trҥng thái kích thích đӇ lҥi mӝt lӛ trӕng (+);
(2) vì điӋn tӱ có điӋn tích âm (-) và lӛ trӕng mang điӋn dương (+) tҥo nên cһp âm dương (-)(+), hay là lӛ trӕng -
điӋn tӱ (exciton) (hình 3), chúng liên kӃt vӟi nhau do lӵc hút tĩnh điӋn;
(3) cһp (+)(-) phҧi đưӧc tách rӡi đӇ điӋn tӱ hoàn toàn tӵ do đi lҥi tҥo ra dòng điӋn. Nhӳng quang tӱ sӁ đánh bұt
điӋn tӱ ra khӓi mҥng cӫa v!t liӋu p tҥo ra cһp âm dương (-) (+) (cһp điӋn tӱ - lӛ trӕng).ChӍ nhӳng cһp ӣ gҫn
vùng chuyӇn tiӃp p-n (p-n junction)mӟi bӏ phân tách.Sau khi phân tách, điӋn tӱ sӁ di đӝng trong vұt liӋu n tiӃn
đӃn cӵc dương và lӛ trӕng (+) di đӝng trong vұt liӋu p tiӃn đӃn cӵc âm (hình 4a).Dòng điӋn xuҩt hiӋn.ThiӃu mӝt
trong ba quá trình này, dòng điӋn không xҧy ra.

Hình 3: Quang tӱ trong ánh sáng mһt trӡi "đánh bұt" và nâng điӋn tӱ lên dҧi dүn điӋn đӇ lҥi lӛ trӕng (+)
ӣ dҧi hóa trӏ. Cһp (+)(-) (lӛ trӕng - điӋn tӱ) còn gӑi là exciton.

  
Each shell contains a certain number of subshells called orbitals. An orbital is a region of space that is
high in electron density. There are four different kinds of orbitals called s, p, d, f. The first shell has
only one orbital, called an s orbital. The second shell has two kinds of orbital s and p and so on. Each
type of orbital occupies a certain space and has a particular shape.
An s orbital has a sphere of electron density. A p orbital has a dumbbell shape. It contains a node of
electron density at the nucleus. (Organic Chemistry books-Smith page 11)
http://www.scribd.com/doc/2575187/Bai-giang-co-so-ly-thuyet-hoa-hoc
ThuyӃt vӅ PP MO
   × !×"×#  
-Năng lưӧng cӫa các AO phҧi gҫn bҵng nhau.
-Các hàm sóng AO phҧi xen phӫ mҥnh
-Các AO có cùng mӝt tính chҩtđӕi xӭng vӟiđưӡng nӕi các hҥt nhân nguyên tӱ - trөc liên kӃt

| im loҥi có vùng dүn và vùng hóa trӏ phӫ lên nhau (không có vùng cҩm) do đó luôn luôn có
điӋn tӱ trên vùng dүn vì thӃ mà kim loҥi luôn luôn dүn điӋn.
| Các chҩt bán dүn có vùng cҩm có mӝt đӝ rӝng xác đӏnh. Ӣ không đӝ tuyӋt đӕi (0 w), mӭc
Fermi nҵm giӳa vùng cҩm, có nghĩa là tҩt cҧ các điӋn tӱ tӗn tҥi ӣ vùng hóa trӏ, do đó chҩt bán
dүn không dүn điӋn. hi tăng dҫn nhiӋt đӝ, các điӋn tӱ sӁ nhұn đưӧc năng lưӧng nhiӋt (kB.T
vӟi kB là hҵng sӕ Boltzmann) nhưng năng lưӧng này chưa đӫ đӇ điӋn tӱ vưӧt qua vùng cҩm
nên điӋn tӱ vүn ӣ vùng hóa trӏ. hi tăng nhiӋt đӝ đӃn mӭc đӫ cao, sӁ có mӝt sӕ điӋn tӱ nhұn
đưӧc năng lưӧng lӟn hơn năng lưӧng vùng cҩm và nó sӁ nhҧy lên vùng dүn và chҩt rҳn trӣ
thành dүn điӋn. hi nhiӋt đӝ càng tăng lên, mұt đӝ điӋn tӱ trên vùng dүn sӁ càng tăng lên, do
đó, tính dүn điӋn cӫa chҩt bán dүn tăng dҫn theonhiӋt đӝ (hay điӋn trӣ suҩt giҧm dҫn theo
nhiӋt đӝ). Mӝt cách gҫn đúng, có thӇ viӃt sӵ phө thuӝc cӫa điӋn trӣ chҩt bán dүn vào nhiӋt đӝ
như sau:
vӟi: å0 là hҵng sӕ, ǻ  là đӝ rӝng vùng cҩm. Ngoài ra, tính dүn cӫa chҩt bán dүn có thӇ thay đәi nhӡ
các kích thích năng lưӧng khác, ví dө như ánh sáng. hi chiӃu sáng, các điӋn tӱ sӁ hҩp thu năng
lưӧng tӯ photon, và có thӇ nhҧy lên vùng dүn nӃu năng lưӧng đӫ lӟn. Đây chính là nguyên nhân dүn
đӃn sӵ thay đәi vӅ tính chҩt cӫa chҩt bán dүn dưӟi tác dөng cӫa ánh sáng (quang-bán dүn).

A$ %&
' × ! 

Chҩt bán dүn loҥi p (hay dùng nghĩa tiӃng ViӋt là bán dүn dương) có tҥp chҩt là các nguyên tӕ thuӝc
nhóm III, dүn điӋn chӫ yӃu bҵng các lӛ trӕng (viӃt tҳt cho chӳ tiӃng Anh m 
 ×


Chҩt bán dүn loҥi n (bán dүn âm - Negative) có tҥp chҩt là các nguyên tӕ thuôc nhóm V, các nguyên
tӱ này dùng 4 electron tҥo liên kӃt và mӝt electron lӟp ngoài liên kӃt lӓng lҿo vӟi nhân, đҩy chính là
các electron dүn chính

Có thӇ giҧi thích mӝt cách đơn giҧn vӅ bán dүn pha tҥp nhӡ vào lý thuyӃt vùng năng lưӧng như sau:
hi pha tҥp, sӁ xuҩt hiӋn các mӭc pha tҥp nҵm trong vùng cҩm, chính các mӭc này khiӃn cho điӋn tӱ
dӉ dàng chuyӇn lên vùng dүn hoһc lӛ trӕng dӉ dàng di chuyӇn xuӕng vùng hóa trӏ đӇ tҥo nên tính dүn
cӫa vұt liӋu. Vì thӃ, chӍ cҫn pha tҥp vӟi hàm lưӧng rҩt nhӓ cũng làm thay đәi lӟn tính chҩt dүn điӋn
cӫa chҩt bán dүn.

Particle in part
— # ()*# 
Mӝt cách gҫn đúng (và rҩt thô), ngưӡi ta cho rҵng trong các hӋ hóa hӑc (phân tӱ, ion, gӕc) có cҧ liên
kӃt pi và liên kӃt sigma thì hӋ các electron pi chuyӇn đӝng trong trưӡng lӵc tҥo bӣi hҥt nhân và các
electron khác. Các e này nói chung chuyӇn đӝng trong cùng mӝt mһt phҷng vuông góc vӟi mp tҥo bӣi
các liên kӃt sigma.
Và ta thӯa nhұn rҵng nӃu hӋ có k electron pi thì hӋ cũng có k orbitan phân tӱ (viӃt tҳt theo tiӃng Anh là
MO). k orbitan phân tӱ gӗm các electron pi này đưӧc xӃp tӯ thҩp lên cao trong giҧn đӗ năng lưӧng
theo mӭc năng lưӧng. Mà ta cũng biӃt rҵng mӛi MO, cũng giӕng như các AO (orbitan nguyên tӱ) có
tӕi ta 2 e vӟi spin +1/2 và -1/2. Như vұy, trong k MO pi này sӁ có k/2 MO có năng lưӧng thҩp hơn, bӏ
chiӃm bӣi k e pi (mӭc năng lưӧng thҩp ӭng vӟi trҥng thái bӅn nên các e ưu tiên ӣ vào các MO này, vӟi
đk chúng chưa bão hòa), còn lҥi k/2 MO năng lưӧng cao hơn chưa bӏ chiӃm. Trong sӕ k/2 MO bӏ
chiӃm có 1 MO bӏ chiӃm có năng lưӧng cao nhҩt đưӧc gӑi theo tên tiӃng Anh viӃt tҳt là HOMO. Trong
sӕ k/2 MO chưa bӏ chiӃm có 1 MO chưa bӏ chiӃm có năng lưӧng thҩp nhҩt, gӑi là LUMO.
Bây giӡ, mình sӁ nói vӅ electron liên kӃt và phҧn liên kӃt trong phân tӱ, theo thuyӃt orbitan phân tӱ
MO. Mӝt cách rҩt thô, ta cho rҵng các electron liên kӃt là các electron mà vӟi sӵ có mһt cӫa nó thì
phân tӱ sӁ trӣ nên bӅn vӳng hơn, còn electron phҧn liên kӃt (trong kí hiӋu có thêm dҩu *, ví dө: pi*,
sigma*. (Thӵc ra ngưӡi ta kí hiӋu bҵng chӳ La Mã)) thì ngưӧc lҥi.
Trong phҥm vi câu trҧ lӡi, chúng ta sӁ thӯa nhұn rҵng: HOMO cӫa phân tӱ anken, cũng như ankin là 1
cһp electron pi, còn LUMO cӫa nó là "1 cһp" electron pi* khác (mình dùng dҩu nháy kép " " vì thӵc ra
ӣ trҥng thái bӅn nhҩt, như đã nói, cһp e ҩy không tӗn tҥi, chính xác hơn là không có cһp e nào phҧi ӣ
vào mӭc năng lưӧng ҩy trong trҥng thái bӅn nhҩt. hoҧng trӕng ҩy sӁ đưӧc lҩp đҫy khi anken phҧn
ӭng vӟi 1 chҩt khác). Trong phҧn ӭng cӝng electrophil, kí hiӋu AE (phҧn ӭng cӫa anken, hay ankin vӟi
Br2 mà bҥn đӅ cұp thuӝc loҥi này, khi phҧn ӭng, phân tӱ Br2 phân cӵc thành Br(+)-Br(-)), chҩt phҧn
ӭng vӟi anken hay ankin có dҥng Nu(-)-(E(+), trong đó Nu(-) là tác nhân nucleophil (ái nhân), còn E(+)
là tác nhân electrophil (ái điӋn tӱ). Nu(-) sӁ chiӃm giӳ cһp electron liên kӃt thuӝc loҥi HOMO, còn E(+)
sӁ chiӃm cһp electron phҧn liên kӃt thuӝc loҥi LUMO.

In chemistry, a molecular orbital (or MO) is a mathematical function that describes the wave-like
behavior of an electron in a molecule. This function can be used to calculate chemical and physical
properties such as the probability of finding an electron in any specific region. It has since been
equated with the "region" generated with the function.

Molecular orbitals are usually constructed by combining atomic orbitals or hybrid orbitals from each
atom of the molecule, or other molecular orbitals from groups of atoms. They can be quantitatively
calculated using the Hartree-Fock or Self-Consistent Field method. A molecular orbital (MO) can be
used to specify the electron configuration of a molecule: the spatial distribution and energy of one (or
one pair of) electron(s). Most commonly an MO is represented as a linear combination of atomic
orbitals (the LCAO-MO method), especially in qualitative or very approximate usage. They are
invaluable in providing a simple model of bonding in molecules, understood through molecular orbital
theory.
Most methods in computational chemistry today start by calculating the MOs of the system. A
molecular orbital describes the behavior of one electron in the electric field generated by the nuclei and
some average distribution of the other electrons. In the case of two electrons occupying the same
orbital, the Pauli principle demands that they have opposite spin. Necessarily this is an approximation,
and highly accurate descriptions of the molecular electronic wave function do not have orbitals (see
configuration interaction).
For an imprecise, but qualitatively useful, discussion of the molecular structure, the molecular orbitals
can be obtained from the "Linear combination of atomic orbitals molecular orbital method" ansatz. In
this approach, the molecular orbitals are expressed as linear combinations of atomic orbitals.
The number of molecular orbitals is equal to the number the atomic orbitals included in the linear
expansion,
If the molecule has some symmetry, the degenerate atomic orbitals (with the same atomic energy) are
grouped in linear combinations (called symmetry adapted atomic orbitals (SO)) which belong to the
representation of the symmetry group, so the wave functions that describe the group are known as
symmetry-adapted linear combinations (SALC).
The number of molecular orbitals belonging to one group representation is equal to the number of
symmetry adapted atomic orbitals belonging to this representation,
Within a particular representation, the symmetry adapted atomic orbitals mix more if their atomic
energy level are closer

H2

H2 1sı* antibonding molecular orbitalAs a simple example consider the hydrogen molecule, H2 (see
molecular orbital diagram), with the two atoms labelled H' and H". The lowest -energy atomic orbitals,
1s' and 1s", do not transform according to the symmetries of the molecule. However, the following
symmetry adapted atomic orbitals do:

1s' - 1s" Antisymmetric combination: negated by reflection, unchanged by other operations

1s' + 1s" Symmetric combination: unchanged by all symmetry operations

The symmetric combination (called a bonding orbital) is lower in energy than the basis orbitals, and
the antisymmetric combination (called an antibonding orbital) is higher. Because the H2 molecule has
two electrons, they can both go in the bonding orbital, making the system lower in energy (and hence
more stable) than two free hydrogen atoms. This is called a covalent bond. The bond order is equal to
the number of bonding electrons minus the number of antibonding electrons, divided by 2. In this
example there are 2 electrons in the bonding orbital and none in the antibonding orbital; the bond order
is 1, and there is a single bond between the two hydrogen atoms.

He2
On the other hand, consider the hypothetical molecule of He2 (see molecular orbital diagram) with the
atoms labelled He' and He". Again, the lowest-energy atomic orbitals, 1s' and 1s", do not transform
according to the symmetries of the molecule, while the following symmetry adapted atomic orbitals do:

1s' - 1s" Antisymmetric combination: negated by reflection, unchanged by other operations

1s' + 1s" Symmetric combination: unchanged by all symmetry operations
Similar to the molecule H2, the symmetric combination (called a bonding orbital) is lower in energy
than the basis orbitals, and the antisymmetric combination (called an antibonding orbital) is higher.
However, in its neutral ground state, each Helium atom contains two electrons in its 1s orbital,
combining for a total of four electrons. Two electrons fill the lower energy bonding orbital, while the
remaining two fill the higher energy antibonding orbital. Thus, the resulting electron density around
the molecule does not support the formation of a bond between the two atoms (called a sigma bond),
and the molecule does therefore not exist. Another way of looking at it is that there are two bonding
electrons and two antibonding electrons; therefore, the bond order is 0 and no bond exists.

Noble gases
Considering a hypothetical molecule of He2, since the basis set of atomic orbitals is the same as in the
case of H2, we find that both the bonding and antibonding orbitals are filled, so there is no energy
advantage to the pair. HeH would have a slight energy advantage, but not as much as H2 + 2 He, so the
molecule exists only a short while. In general, we find that atoms such as He that have completely full
energy shells rarely bond with other atoms. Except for short-lived Van der Waals complexes, there are
very few noble gas compounds known.

Ionic bonds
Main article: Ionic bond
When the energy difference between the atomic orbitals of two atoms is quite large, one atom's orbitals
contribute almost entirely to the bonding orbitals, and the other's almost entirely to the antibonding
orbitals. Thus, the situation is effectively that some electrons have been transferred from one atom to
the other. This is called an (mostly) ionic bond.

MO diagrams
Main article: Molecular orbital diagram
For more complicated molecules, the wave mechanics approach loses utility in a qualitative
understanding of bonding (although is still necessary for a quantitative approach). The qualitative
approach of MO uses a molecular orbital diagram. In this type of diagram, the molecular orbitals are
represented by horizontal lines; the higher a line, the higher the energy of the orbital, and degenerate
orbitals are placed on the same level with a space between them. Then, the electrons to be placed in the
molecular orbitals are slotted in one by one, keeping in mind the Pauli exclusion principle and Hund's
rule of maximum multiplicity (only 2 electrons, having opposite spins, per orbital; have as many
unpaired electrons on one energy level as possible before starting to pair them).

HOMO and LUMO

Main article: HOMO/LUMO
The highest occupied molecular orbital and lowest unoccupied molecular orbital are often referred to
as the HOMO and LUMO, respectively. The difference of the energies of the HOMO and LUMO,
termed the band gap, can sometimes serve as a measure of the excitability of the molecule: the smaller
the energy, the more easily it will be excited

More quantitative approach

To obtain quantitative values for the molecular energy levels, one needs to have molecular orbitals
which are such that the configuration interaction (CI) expansion converges fast towards the full CI
limit. The most common method to obtain such functions is the Hartree-Fock method which expresses
the molecular orbitals as eigenfunctions of the Fock operator. One usually solves this problem by
expanding the molecular orbitals as linear combinations of gaussian functions centered on the atomic
nuclei (see linear combination of atomic orbitals and basis set (chemistry)). The equation for the
coefficients of these linear combinations is a generalized eigenvalue equation known as the Roothaan
equations which are in fact a particular representation of the Hartree -Fock equation.

Simple accounts often suggest that experimental molecular orbital energies can be obtained by the
methods of ultra-violet photoelectron spectroscopy for valence orbitals and X-ray photoelectron
spectroscopy for core orbitals. This however is incorrect as these experiments measure the ionization
energy, the difference in energy between the molecule and one of the ions resulting from the removal
of one electron. Ionization energies are linked approximately to orbital energies by oopmans'
theorem. While the agreement between these two values can be close for some molecules, it can be
very poor in other cases.