Computational modelling Procedures for Geometry Optimization, Kinetic and Thermodynamic Calculations using Spartan Software - A Review
Journal Title: Archives of Organic and Inorganic Chemical Sciences - Year 2018, Vol 1, Issue 5
Abstract
Computational chemistry is a technique used only by people that have experience in using tools that are difficult to understand and apply. This reviewed article give insight to simple procedure that can be used to optimize geometry of molecules to obtain geometric parameters such as bond length, bond angles and dihedral angles and also to carry out kinetic and thermo dynamic calculations on uni- molecular reactions involving a first order and bimolecular reactions involving second order reactions. Today, advances in software have produced programs that are easily used by chemists. Along with new software comes new literature on the subject. Different books are available to describe the fundamental principles of computational chemistry at almost every level of detail. A number of books also exist that explain how to apply computational chemistry techniques to simple calculations appropriate for student assignments [1]. However, there is dearth of information on detailed and simple progressive procedure for calculations using Spartan software, hence this review. Conformational search was done using molecular mechanics force field (MMFF) to obtain the most stable conformer. The most stable structure is the structure that has the lowest energy. Draw the structure. From Calculation: Calculate click Conformer distribution from the menu list with Molecular Mechanics MMFF. Click Global calculations and Click submit Reaction path study is important to obtain a clear insight into the true and correct transition state so as to obtain correct kinetic and thermodynamic values. This was carried out by selecting reaction coordinates for the molecule or the reaction, here the internal coordinates would be varied from its initial bond distance in the stable reactant form to its bond distance in the product form values in the product form and set calculation into desired iterations (2030 steps of calculations). Set the transition State Structure select the reaction coordinate. Set the bond distance in the reactant form and set the bond distance in the product form. Select Energy Profile in calculate. Click Submit. Open the result and click to animate the different Structures and the corresponding Energies of formation. The first structure has the Lowest Energy and it is the most Stable Structure.
Authors and Affiliations
Adeboye Omolara
Keywords
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- EP ID EP600444
- DOI 10.32474/AOICS.2018.01.000123
- Views 81
- Downloads 0
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Computational modelling Procedures for Geometry Optimization, Kinetic and Thermodynamic Calculations using Spartan Software - A Review
Computational chemistry is a technique used only by people that have experience in using tools that are difficult to understand and apply. This reviewed article give insight to simple procedure that can be used to optimi...