Computational Chemistry

Computational Chemistry

     Hello guys! As we know any technology is an important tool in science. Chemistry is not the exception. In fact there is an important sub career of Chemistry that integrates this science, math and the technology of computer programs and data base to obtain results, predict or create models. Today, I am going to talk about Computational Chemistry and I will explain some chemical properties that were analyzed and results that I personally obtained during a research project that I did this semester.

     The term computational chemistry is generally used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer (John Wiley & Sons, Inc. 2001). Models, which are a simple way of describing scientific results are commonly used in this type of science field. Those models are made with a wide range of diverse computational programs. The primary focus of computational chemistry is solving chemically related problems by calculations. Although a computer is not able to do all the work a scientist can perform, computational chemistry has the ability to take big amounts of data and organize it effectively resulting in visual graphs, which help understand molecule interactions better; this being one of the biggest contributions from this field. There’s a wide range of information used in science (especially chemistry) that is able to be applied in computational chemistry. For example, it helps to answer questions about certain molecules like:

1. Which geometrical arrangements of the nuclei correspond to stable molecules?

2. What are their relative energies?

3. What are their properties (dipole moment, polarizability, NMR coupling constants, etc.)?

4. What is the rate at which one stable molecule can transform into another?

5. What is the time dependence of molecular structures and properties?

6. How do different molecules interact? (John Wiley & Sons, Inc. 2007).

    Also, computational chemistry is useful when it comes to determining if an experiment with certain molecules would be viable. Since it can be used to determine how different molecules interact in various terms like polarity and electronegativity, before investing time and money in an experiment a scientist is able to use computational chemistry in order to have an idea of how (and with molecules) the experiment should be followed.

     Programs like R studio and Gabedit (ORCA), are very useful in the field of computational chemistry; both of them having a different way of translating the chemical and mathematical information. R studio being more focused towards the mathematical analysis with graphs of molecules that are built with Gabedit which is used in order to have a more visual experience of those already built chemical molecules and its various interactions.

The basics of any computer program consist of a doing a few simple tasks such as:

1. Performing a mathematical operation (adding, multiplying, square root, cosine,) on one or two numbers.

2. Determining the relationship (equal to, greater than, less than or equal to, . . .) between two numbers.

3. Branching depending on a decision (add two numbers if N > 10, else subtract one number from the other).

4. Looping (performing the same operation a number of times, perhaps on a set of data).

5. Reading and writing data from and to external files. (John Wiley & Sons, Inc. 2007).

     Specifically, in my research project certain chemical properties of organic compounds were analyzed, such as: polarity, electronegativity, dipole moment, intermolecular force and redox potential. Polarity is the lack of symmetry in terms of molecular charges. Electronegativity being the attraction of a given atom for the electrons of a covalent bond while an intermolecular force is the force applied in those attraction and repulsion acts between molecules (Jane Reece et al. 2014). Dipole moment is the mathematical product of the separation of the ends of a dipole and the magnitude of the charges and a redox potential is the tendency of molecules to be reduced (acquire electrons).

If you want to read more about this field go to my references. Do not forget to see the images below! (those images are part of my product in the research)

Thank you,
Stephanie

GRAPH CREATED WITH R STUDIO PROGRAM: POTENTIAL ENERGY OF DIFERENTS MOLECULES

MOLECULES CREATED WITH GABEDIT

References:

Computational Chemistry [Internet]. [Updated 2001]. J. Wiley & Sons inc.; [cited 2016

May 29]. Available from: http://www.enu.kz/repository/repository2014/Computational-chemistry.pdf

Introduction to Computational Chemistry [Internet]. [Updated 2007]]. J. Wiley $ Sons

inc.; [cited 2016 May 29]. Available from: http://karin.fq.uh.cu/qct/books/Jensen_Introduction%20to%20Computational%20Chemistry%202nd%20ed.pdf

Lynch E, Speelman A, Curry B, Murillo C, Gillmore J. 2012. Expanding and Testing a

Computational Method for Predicting the Ground State Reduction Potentials of Organic Molecules on the Basis of Empirical Correlation to Experiment. ACS. 77(15):6423–6430.

Méndez Hernández D, Gusta D, Moorea T, Gillmorea J, Montano L, Moore A, Mujica,

V. 2015. Building and testing correlations for the estimation of one-electron reduction potentials of a diverse set of organic molecules. Physical Organic Chemistry. 28(5):320–328.

Reece J, Urry L, Cain M, Wasserman S, Minorsky P, Jackson R. 2014. Campbell

Biology. 10th ed. Glenview, IL: Pearson Education. 28 - 56 p.