| Course Unit Code | Course Unit Title | Type of Course Unit | Year of Study | Semester | Number of ECTS Credits | | BMB-23-163 | TheoretIcal Methods In OrganIc ChemIstry | Elective | 1 | 1 | 6 |
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| Level of Course Unit |
| Second Cycle |
| Objectives of the Course |
| Ab initio calculations: Learn and apply the basic principles of ab initio method, Basis sets, Post-HF calculations (electron correlation), applications of ab initio method, strengths and weaknesses of ab initio calculations. |
| Name of Lecturer(s) |
| Doç.Dr. Zeynep Şilan TURHAN |
| Learning Outcomes |
| 1 | Recognizes concepts that can be useful in understanding molecules and reactions. | | 2 | Recognizes theories that can be useful in understanding molecules and reactions. | | 3 | To learn Ab initio calculations and application areas | | 4 | Selects a suitable method for the study area. |
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| Mode of Delivery |
| Daytime Class |
| Prerequisites and co-requisities |
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| Recommended Optional Programme Components |
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| Course Contents |
| Ab initio calculations: Learn and apply the basic principles of ab initio method, Basis sets, Post-HF calculations (electron correlation), applications of ab initio method, strengths and weaknesses of ab initio calculations. |
| Weekly Detailed Course Contents |
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| 1 | Molecular Orbital Theory (Schrödinger equation, LCAO method) | | | | 2 | Electronic Building Methods | | | | 3 | Born-Oppenheimer Approach | | | | 4 | Computational Methods; SCF method and Basic set approach | | | | 5 | Computational Methods, Ab-initio MO methods | | | | 6 | ChemOffice package program use (organic molecule drawing) | | | | 7 | Gaussian package program use (data preparation and calculation) | | | | 8 | Use of Ab-initio accounts | | | | 9 | Optimization of molecular geometry | | | | 10 | Energy minimization and stability | | | | 11 | Construction and interpretation of Ab-initio accounts in gas phase | | | | 12 | Construction and interpretation of Ab-initio accounts in liquid phase | | | | 13 | HOMEWORK 1 | | | | 14 | HOMEWORK 2 | | |
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| Recommended or Required Reading |
| 1 Ogretir C, Csizmadia I.G.(1991), Computational advances in Organic Chemistry-molecular structure and reactivity, Kuwer Academic.
2 ClarkT.(1985), A handbook of computational chemistry, New York Wiley.
3. Cramer C.J. (2004), Essentials of computational Chemistry: theories and models, Wiley. |
| Planned Learning Activities and Teaching Methods |
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| Assessment Methods and Criteria | |
| Midterm Examination | 1 | 50 | | Individual Study for Mid term Examination | 1 | 50 | | SUM | 100 | |
| Final Examination | 1 | 50 | | Individual Study for Final Examination | 1 | 50 | | 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) | |
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| Workload Calculation |
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| Midterm Examination | 1 | 7 | 7 |
| Final Examination | 1 | 7 | 7 |
| Attending Lectures | 14 | 1 | 14 |
| Practice | 2 | 2 | 4 |
| Problem Solving | 14 | 3 | 42 |
| Question-Answer | 14 | 3 | 42 |
| Self Study | 14 | 2 | 28 |
| Individual Study for Homework Problems | 2 | 3 | 6 |
| Individual Study for Mid term Examination | 1 | 7 | 7 |
| Individual Study for Final Examination | 1 | 7 | 7 |
| Homework | 7 | 3 | 21 |
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| Contribution of Learning Outcomes to Programme Outcomes |
| LO1 | 4 | 4 | 3 | 4 | 3 | 4 | 5 | 5 | 5 | 5 | 5 | 5 | 5 | | LO2 | | | | | | | | | | | | | | | LO3 | 3 | 3 | 3 | 4 | 3 | 4 | 5 | 5 | 5 | 5 | 5 | 5 | 5 | | LO4 | | | | | | | | | | | | | |
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| * 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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