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Description of Individual Course Units| Course Unit Code | Course Unit Title | Type of Course Unit | Year of Study | Semester | Number of ECTS Credits | | BMB-23-140 | ComputatIonal OrganIc ChemIstry | Elective | 1 | 1 | 6 |
| | Level of Course Unit | | Second Cycle | | Objectives of the Course | | To provide students with basic information about the basic concepts of chemistry. To introduce computational chemistry methods which are frequently used in current researches in various fields of chemistry and to teach them how to use these methods for various purposes by making a computer modeling verb molecule modeling applications | | Name of Lecturer(s) | | Doç.Dr. Zeynep Şilan TURHAN | | Learning Outcomes | | 1 | Use computational chemistry | | 2 | Finding suitable geometry for molecules | | 3 | Interpret the results of reactions in different environments | | 4 | Material design (optical, magnetic, thermodynamic conductivity, mechanical, tribological and catalytic properties, adsorption) |
| | Mode of Delivery | | Daytime Class | | Prerequisites and co-requisities | | | Recommended Optional Programme Components | | | Course Contents | | What is Calculated Chemistry? General Lines: what can be done with computational chemistry, computational chemistry tools, computational chemistry philosophy; Potential Energy Surface Concept: Fixed Points, Born-Oppenheimer Approach, Geometry Optimization, Fixed Points and Normal Mode Vibrations, Symmetry; Molecular Mechanics: Basic principles of MM, use examples of MM, geometry calculated by MM, frequencies calculated by MM, strengths and weaknesses of MM; Introduction to quantum mechanics in chemistry (Schrödinger equation), Applications of Schrödinger equation for chemistry with Hückel method, Extended Hückel method | | Weekly Detailed Course Contents | |
| 1 | Introduction to computational methods, quantum chemistry calculations | | | | 2 | Ab initio MO methods, HF and UHF models, SCF method | | | | 3 | Semi-empirical methods, DFT methods | | | | 4 | Introduction to package programs (MOPAC, SPARTAN, GAUSSIAN), how to prepare inputs for programs | | | | 5 | Z-matrix inputu preparation, geometry optimization and energy minimization applications | | | | 6 | Conformational and stereoelectronic effects (Gauche effect, anomeric effect, loose interactions, etc.). | | | | 7 | Conformational and stereoelectronic effects (Gauche effect, anomeric effect, loose interactions, etc.) | | | | 8 | APPLICATION 1: Conformational analysis of substituted cyclohexanes APPLICATION 2: Conformational Potential energy surfaces, | | | | 9 | Potential energy surfaces, local and global minima, transition locations, frequency calculations | | | | 10 | APPLICATION 3: Potential energy surface of 1,2-ethanediol | | | | 11 | Reaction thermochemistry, reactivity and selectivity; Kinetic and thermodynamic control, Hammond postulate | | | | 12 | APPLICATION 4: Regional selection of hydro-boron in olefins | | | | 13 | APPLICATION 5: Addition of Ethylene singlet difluorocarbene | | | | 14 | APPLICATION 6: Seminar presentation | | |
| | Recommended or Required Reading | | 1.Calculational Organic Chemistry Lecture Notes, Safiye Erdem, 2006 http://posta.marmara.edu.tr/~erdem/fbe/ders_notlari/Hesapsal_Organik_Kimya.pdf
2 ClarkT.(1985), A handbook of computational chemistry, New York Wiley.
3 March, J., Advanced Organic Chemistry,Reactions, Mechanisms and Structures, John Wiley & Sons. | | Planned Learning Activities and Teaching Methods | | | Assessment Methods and Criteria | |
| Midterm Examination | 1 | 50 | | Individual Study for Mid term Examination | 1 | 50 | | SUM | 100 | |
| Final Examination | 1 | 50 | | Seminar | 1 | 25 | | Individual Study for Final Examination | 1 | 25 | | SUM | 100 | | Term (or Year) Learning Activities | 50 | | End Of Term (or Year) Learning Activities | 50 | | SUM | 100 |
| | Language of Instruction | | Turkish | | Work Placement(s) | |
| | Workload Calculation | |
| Midterm Examination | 1 | 7 | 7 | | Final Examination | 1 | 7 | 7 | | Attending Lectures | 14 | 2 | 28 | | Practice | 6 | 3 | 18 | | Question-Answer | 14 | 3 | 42 | | Observation | 14 | 1 | 14 | | Self Study | 14 | 2 | 28 | | Individual Study for Homework Problems | 5 | 1 | 5 | | Individual Study for Mid term Examination | 1 | 7 | 7 | | Individual Study for Final Examination | 1 | 7 | 7 | | Homework | 6 | 2 | 12 | |
| Contribution of Learning Outcomes to Programme Outcomes | | LO1 | 4 | 4 | 4 | 4 | 3 | 4 | 5 | 5 | 4 | 5 | 5 | 5 | 5 | | LO2 | 4 | 4 | 4 | 4 | 3 | 4 | 5 | 5 | 4 | 5 | 5 | 5 | 5 | | LO3 | 4 | 4 | 5 | 4 | 3 | 4 | 5 | 5 | 4 | 5 | 5 | 5 | 5 | | LO4 | 5 | 5 | 5 | 4 | 3 | 4 | 5 | 5 | 4 | 5 | 5 | 5 | 5 |
| | * Contribution Level : 1 Very low 2 Low 3 Medium 4 High 5 Very High |
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Iğdır University, Iğdır / TURKEY • Tel (pbx): +90 476
226 13 14 • e-mail: info@igdir.edu.tr
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