| Course title | |||||
| 有機材料構造特論Ⅰ [Structures of Organic Materials I] | |||||
| Course category | courses for master's programs | Requirement | Credit | 2 | |
| Department | Year | ～ | Semester | Spring | |
| Course type | Spring | Course code | 1060211 | ||
| Instructor(s) | |||||
| 尾﨑 弘行, 岡本 昭子 [OZAKI Hiroyuki, OKAMOTO Akiko] | |||||
| Facility affiliation | Faculty of Engineering | Office | Email address | ||
| Course description |
| Organic materials comprise organic molecules and the characteristics mostly depend on those of the constituents. Since the structure, reactions, and functionalities of the molecules are governed by the behaviors of the electrons, it is of fundamental importance to design organic materials with your eyes set on the electronic structures. Following the relevant undergraduate courses, this course discusses methodologies for examining the electronic structures and properties of organic molecules. |
| Expected Learning |
|
Learners who successfully complete this course will be able to (1) revive their skills in microscopic physical chemistry, likely to be deteriorated during graduation research; (2) examine the electronic structures, stability, and reactivity of molecules with paper and a pencil; (3) gain a foothold for further self-study to carry out quantum chemical calculations or read through the literature of this field. |
| Course schedule |
|
Part 1 Review and preparation. Molecular shapes and orbitals Week 1 Examination to check the students’ comprehension (or forgetting) of microscopic physical chemistry. Main scope of the examination: quantum chemistry I･II and structural chemistry. In case the result is poor, some weeks will be devoted to review items besides those listed below and Part 3 will be truncated. Week 2 Review of fundamental items, e.g., Meaning of wavefunction; AO energy and distribution; Hydrogenic atom and many-electron atoms; Variation principle; Spin; LCAO approximation; Bonding and antibonding MOs; Hueckel approximation. Week 3 Rules of orbital interaction: One-to-one (review); Two-to-one (derivation); MO construction for a heteronuclear diatomic molecule without hydrogen. Week 4 Application of group theory to MO construction (review); Walsh diagram - relationship between geometric and electronic structures; Energies and wavefunctions of polymer MOs dependent on the conformation. Week 5 Construction of π electronic systems in carbonyl compounds, benzene, and heterocycles; Aromaticity; Interpretation of computer outputs of MO calculations for fundamental molecules. Part 2 Orbital interaction and reactivity Week 6 Reactions governed by interaction between the HOMO of chemical species A and the LUMO of chemical species B; Regioselectivity and the distribution of the HOMO/LUMO: Substitution reactions of carbonyl and aromatic compounds. Week 7 Cycloaddition reactions forming two bonds simultaneously between chemical species A and B. Stereoselectivity governed by orbital symmetry rather than orbital distribution; Which reacts as the electron donor (acceptor), diene or dienophile ? Week 8 Electrocyclic reactions. Expedient separation of the molecule into two parts acting as an electron donor and an electron acceptor; Effective HOMO-LUMO interaction. Week 9 Sigmatropic and cheletropic reactions. Retention or inversion of stereochemistry; Orbital phase continuity conditions. Week 10 Conservation of orbital symmetry; Orbital correlation diagram; Symmetry allowed and forbidden reactions. Part 3 Toward ab initio calculations Week 11 Variational calculation for Li using the product of three orbitals of the same type and the wrong result; Pauli principle and antisymmetrized wavefunction; Slater determinant composed of the N occupied spinorbitals. Week 12 Expectation value of ground-state energy Ee with the Slater determinant of an N electron system. Week 13 Hartree-Fock equations obtained by minimizing Ee subject to the constraint that the spinorbitals are orthonormal. Week 14 Hartree-Fock-Roothaan equations: Hartree-Fock SCF procedure for molecular systems, in which each spatial wavefunction is expressed as a linear combination of basis functions; Selection of basis sets. Week 15 Final Examination |
| Prerequisites |
| Ability to earn the credits of quantum chemistry I･II and structural chemistry offered for the undergraduate students of organic and polymer materials chemistry (or similar courses) is necessary. |
| Required Text(s) and Materials |
| References |
| Handouts will be distributed. |
| Assessment/Grading |
| Final examination (50 %) and participation in discussion (50 %). |
| Message from instructor(s) |
| It is desirable that you understand the significance and limitation of chemical models simplifying the real systems as well as intend to avoid creating black boxes as much as possible. Every student who takes this course will be often asked for an opinion in class and is expected to cultivate the ability of scientific explanation and discussion. |
| Course keywords |
| Orbital energy, distribution, symmetry, and interaction; Relationship between geometric and electronic structures; Chemical reactivity; Slater determinant; Hartree-Fock (-Roothaan) equation. |
| Office hours |
| Thursday (School day) 18:00 - 19:00 |
| Remarks 1 |
| Remarks 2 |
| Related URL |
| Lecture Language |
| Language Subject |
| Last update |
| 3/22/2018 1:37:54 PM |