Computational Chemistry

Course Topics
This course covers the following topics:
• Introduction of Computational Chemistry, a brief discussion of major software.
• Molecular mechanics: Force field, Potential energy function, MM computations
• Molecular simulations: Monte Carlo, Molecular dynamics
• Semi-empirical methods: AM1 and PM3. Hückel theory
• Molecular orbital (MO) theory: Basis sets, LCAO, SCF convergence, Hartree-Fock
• Density functional theory (DFT)
• Advanced QM Methods: CI, MRSCF, Perturbation theory, CC
• Combination methods: Solvation, ONIOM, QM/MM
• Molecular properties: Spectra, Thermochemistry
• Kinetics and dynamics modeling
Course learning outcomes
Upon successful completion of this course, as student will be able to:
• Select an appropriate computational model and theory level to address general chemical problems
• Create, run, and interpret the results of basic computational studies using common software packages, including Gaussian®, GAMESS, and several others, based on student focus.
• Devise and carry out a comprehensive computational investigation of a relevant chemical problem.
• Write about and present the results of a computational investigation.

Now I will show you the outline of my project , but it need to fix it especially the problems/need
, Calculation methods, Goals/objective sections on the notes below

OUTLINE

Computational calculations for The substitution reaction of toluene with Br2

1. Introduction
   In the reaction of toluene with bromine An electrical substitution mechanism is used . In the absence of a catalyst, bromine does not react with benzene. Bromination using bromine in the presence of an iron catalyst produces a benzene core product with substituted bromine. The nature of the substitutes dictates the direction of the electrolytic granulator in the case of gasoline substitution. The next substituents are directed to the ortho, meta, and para locations associated with the substituent already in the loop by the electron donor groups. The project will apply the comprehensive computational investigation studied in the course and compare them with the experimental results.
2. problems/need
   By using the program Gaussian software I will see what affects the position of Br2 substitute ( ortho, para, meta ) in the toluene. And how does it effect the reaction rate at each position.
3. Calculation methods
4. Goals/objective

NOTES

• Compare to experimental product distributions.
• you can certainly find the experimental product distribution, and he would then be able to determine. Whether it's kinetically controlled or equilibrium controlled.
• Either experimentally or computationally, and then compare and see how those go.
• I would suggest probably density functional theory (DFT) for Structure
• Structure of the transition state would probably might need a different basis ( bigger basis) to compare that bigger basis for optimization you may need a higher basis.
• for optimization, I'm not sure the transition states I'd have to go through and look and see what other people would do, but if you use a bigger basis set or a different basis for the optimization, you may need to use the same basis as the transition state to determine their energies.
• So, you can use a smaller basis set for optimization of the rack and some products. You may need to use a bigger basis set for the optimization, and energy of the of the transition state. For the optimization of the transition state, you go back. And calculate the energy of the reactants and products using that basis as well.

• So, I think it's a good project, but you have to be specific about the goals and determining whether it's thermodynamic or kinetic control. You can answer that question.
•
By knowing structures as well as the relative reaction rates, which you can get from the Activation energies of reaction By getting the energy of the transition states relative to the starting material.

There are the professor’s notes for my project and you must use Gaussian software to do the project , please copy the results from the Gaussian software on an excel spreadsheet