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Computational Study Of Small Organic
Molecules using Density Functional Theory
(DFT)
Research proposal
By
Mamta Pal
Department Of Physics
University Of Lucknow, Lucknow
India
Introduction:-
• Quantum Mechanics: “Quantum” means smallest possible discrete unit
and “Mechanics” means motion of particles .
• Quantum Chemistry :- when we solve Chemical problem using Laws of
Quantum mechanics.
• Computational Quantum chemistry :- it involve use of computational
simulation and calculation to understand and predict the properties ad
behaviors of chemical system.
• It is widely used in drug discovery and material science .
• It predict the effectiveness and safety of new drug and design new material
with specific properties .
• Molecular modeling involve constructing and manipulating computer
generated models of molecules.
• These models used to visualize and analyze the structure and properties
of molecules simulate their behavior under different condition .
Quantum chemical methods:
Which make used of Quantum mechanics to model the molecular system .
• Energy and related properties of the molecules obtained by solving
Schrodinger equation.
HΨ=EΨ
This method used different types of Approximation to solve Schrodinger
equation .there are Quantum Chemical Methods are as follows :
• Ab-inito method :- “from the beginning “
Based on Schrodinger equation .
Schrodinger
equation of
molecules
Energy and the
wave function
Electron
distribution
• Semi empirical method :- Mixing of theory and experimental .
Based on Schrodinger equation (as Ab- initio ) but parameterized with
experimental values (empirical= experimental )
• Density Functional theory (DFT):-
• This method determines the energy of the molecule with the use of
the electron density instead of a wave function in which energy of
molecule is functional of electron density.
• This method is based on the Hohenberg-Kohn theorems.
• First Hohenberg-Kohn
theorem
• The ground state properties of a
many electron system is a unique
functional of the electron density
expressed as a Density Functional
or also known as Exchange
Correlation Functional.
•
Second Hohenberg-Kohn
theorem
• The electron density which
minimizes the energy of the overall
functional is said to be the true
electron density of the molecule.
Level Of Different Theory
Basic steps involved in Quantum Chemical
Methods
Molecular
Geometry
Choice of level of theory, basis set
Optimized Geometry
Calculation of molecular
properties
Using self
consistent
field method
Applications of Computational Quantum Chemistry
Distinct Computational Investigations:-
Question commonly investigated Computationally are-
• Molecular Geometry:- Shapes of molecules –Bond length, angle and
dihedrals.
Energy of the molecules and transition state :
• This tells us which isomer is favored at equilibrium and how fast a
reaction should go.
• Molecular Docking :-
To achieve an optimized conformation for both receptor and ligands and
the relative orientation between protein and ligand such as the free energy
of the system is minimized
Chemical reactivity : -
it help us know where electron are concentrated (nucleophile sites) and where
they want to go (electrophilic sites).
Potential energy surface:-
Electronic and vibrational Properties :-HOMO-LUMO , dipole moment,
polarizability, hyperpolarizability. Vibrational frequencies, IR and Raman
spectra, NMR spectra
MESP Plots:-
Reference:-
epgp.infilibnet.ac.in
Ira N. Levine Quantum Chemistry
Errol G. Lewars, Computational Chemistry
Slideshare.net/dft
en.wikipedia.org
anlinelibrarywifey.com
pd.chem.ucl.ac.uk
pub.asacs.org
mu.uio.no
researchgate.net/fig/dft

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computional study of small organic molecular using density functional theory (DFT)

  • 1. Computational Study Of Small Organic Molecules using Density Functional Theory (DFT) Research proposal By Mamta Pal Department Of Physics University Of Lucknow, Lucknow India
  • 2. Introduction:- • Quantum Mechanics: “Quantum” means smallest possible discrete unit and “Mechanics” means motion of particles . • Quantum Chemistry :- when we solve Chemical problem using Laws of Quantum mechanics. • Computational Quantum chemistry :- it involve use of computational simulation and calculation to understand and predict the properties ad behaviors of chemical system. • It is widely used in drug discovery and material science . • It predict the effectiveness and safety of new drug and design new material with specific properties . • Molecular modeling involve constructing and manipulating computer generated models of molecules. • These models used to visualize and analyze the structure and properties of molecules simulate their behavior under different condition .
  • 3. Quantum chemical methods: Which make used of Quantum mechanics to model the molecular system . • Energy and related properties of the molecules obtained by solving Schrodinger equation. HΨ=EΨ This method used different types of Approximation to solve Schrodinger equation .there are Quantum Chemical Methods are as follows : • Ab-inito method :- “from the beginning “ Based on Schrodinger equation . Schrodinger equation of molecules Energy and the wave function Electron distribution • Semi empirical method :- Mixing of theory and experimental . Based on Schrodinger equation (as Ab- initio ) but parameterized with experimental values (empirical= experimental )
  • 4. • Density Functional theory (DFT):- • This method determines the energy of the molecule with the use of the electron density instead of a wave function in which energy of molecule is functional of electron density. • This method is based on the Hohenberg-Kohn theorems. • First Hohenberg-Kohn theorem • The ground state properties of a many electron system is a unique functional of the electron density expressed as a Density Functional or also known as Exchange Correlation Functional. • Second Hohenberg-Kohn theorem • The electron density which minimizes the energy of the overall functional is said to be the true electron density of the molecule.
  • 6. Basic steps involved in Quantum Chemical Methods Molecular Geometry Choice of level of theory, basis set Optimized Geometry Calculation of molecular properties Using self consistent field method
  • 7. Applications of Computational Quantum Chemistry
  • 8. Distinct Computational Investigations:- Question commonly investigated Computationally are- • Molecular Geometry:- Shapes of molecules –Bond length, angle and dihedrals. Energy of the molecules and transition state : • This tells us which isomer is favored at equilibrium and how fast a reaction should go. • Molecular Docking :- To achieve an optimized conformation for both receptor and ligands and the relative orientation between protein and ligand such as the free energy of the system is minimized
  • 9. Chemical reactivity : - it help us know where electron are concentrated (nucleophile sites) and where they want to go (electrophilic sites). Potential energy surface:- Electronic and vibrational Properties :-HOMO-LUMO , dipole moment, polarizability, hyperpolarizability. Vibrational frequencies, IR and Raman spectra, NMR spectra MESP Plots:-
  • 10. Reference:- epgp.infilibnet.ac.in Ira N. Levine Quantum Chemistry Errol G. Lewars, Computational Chemistry Slideshare.net/dft en.wikipedia.org anlinelibrarywifey.com pd.chem.ucl.ac.uk pub.asacs.org mu.uio.no researchgate.net/fig/dft