主框架
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中央研究院化學研究所－人員

趙奕姼 (Ito Chao)

計算化學、分子設計

趙奕姼 (Ito Chao)

researcherid:E-3562-2015 (另開視窗)     886-2-55728530
    886-2-27831237
    ichaochem.sinica.edu.tw
研究員(93年迄今)；副研究員(87-93年)；助研究員(82-87年)；美國加州大學洛杉磯校區化學系博士後研究(81-82年)；美國加州大學洛杉磯校區化學系博士(81年)；台灣大學化學系理學士(74年)；中國化學會秘書長 (104迄今)；副所長(98-101年)；
研究領域

本實驗室以理論計算及分子模擬來瞭解化學現象，並著重於分子設計。我們深感興趣的課題包括：
有機半導體之分子設計
電荷誘導之分子內電荷轉移及其在超分子化學上之應用
超分子化學、分子辨識與自組裝排列
分子結構與化學反應機構

Remote control of hydrogen bonds

Remote control of hydrogen bonds can be achieved with the use of pi-conjugated molecules bearing a binding center, a bridge, and a reaction center. When reactions take place at the reaction center, the binding ability of the binding center varies accordingly.



N-type organic semiconductors

N-type organic semiconductors can be obtained by substituting electron withdrawing groups to p-type frameworks. F-substituted system has larger internal reorganization energy due to the additional contribution of C-F bond. However, CN-substituted system has smaller reorganization energy by extending electron delocalization in a nonbonding fashion.



重要獎項及殊榮
    代表作
    1. Chen, W.-C.; Chao, I. Charge Transport Properties of Open-Shell Graphene Fragments: A Computational Study of the Phenalenyl Tilings. Phys. Chem. Chem. Phys 2021, 23, 3256.
    2. Chen, Z.-J.; Lu, H.-F.; Chiu, C.-W.; Hou, F.-M.; Matsunaga, Y.; Chao, I.; Yang, J.-S. A Molecular Rotor That Probes the Helical Inversion of Stiff-Stilbene. Org. Lett. 2020, 22, 9158.
    3. Chen, W.-C.; Chao, I. Molecular Orbital-Based Design of π-Conjugated Organic Materials with Small Internal Reorganization Energy: Generation of Nonbonding Character in Frontier Orbitals. J. Phys. Chem. C 2014, 118, 20176.
    4. Peng, W.-T.; Chang, Y.-C.; Chao, I. A Design Strategy for Motion Control Systems with Identical Binding Sites. ChemPhysChem 2013, 14, 500.
    5. Li, W.-S.; Wang, S.-C.; Hwang, T.-S.; Chao, I. Substituent Effect on the Structural Behavior of Modified Cyclodextrin: A Molecular Dynamics Study on Methylated β-CDs. J. Phys. Chem. B 2012, 116, 3477.
    6. Kao, C.-Y.; Hsu, Y.-T.; Lu, H.-F.; Chao, I.; Huang, S.-L.; Lin, Y.-C.; Sun, W.-T.; Yang, J.-S. Toward a Four-Toothed Molecular Bevel Gear with C2-Symmetrial Rotors. J. Org. Chem. 2011, 76, 5782.
    7. Chang, Y.-C.; Kuo, M.-Y.; Chen, C.-P.; Lu, H.-F.; Chao, I. On the Air-Stability of n- Channel Organic Field-Effect Transistors: A Theoretical Study of Adiabatic Electron Affinities of Organic Semiconductors. J. Phys. Chem. C 2010, 114, 11595.
    8. Chang, Y.-C.; Chao, I. An Important Key to Design Molecules with Small Internal Reorganization Energy: Strong Nonbonding Character in Frontier Orbitals. J. Phys. Chem. Lett. 2010, 1, 116.
    9. Chang, Y.-C.; Chen, Y.-D.; Chen, C.-H.; Wen, Y.-S.; Lin, J. T.; Chen, H.-Y.; Kuo, M.- Y.; Chao, I. Crystal Engineering for π−π Stacking via Interaction between Electron- Rich and Electron-Deficient Heteroaromatics. J. Org. Chem. 2008, 73, 4608.
    10. Kuo, M.-Y.; Chen, H.-Y.; Chao, I. Cyanation: Providing Three-in-One Advantage for the Design of n-Type Organic Field-Effect Transistors? Chem. Eur. J. 2007, 13, 4750.
    11. Chen, H.-Y.; Chao, I. Toward Rational Design of Functionalized Pentacenes: Reduction of the Impact of Functionalization on Reorganization Energy. ChemPhysChem 2006, 7, 2003.
    12. Lo, S.-J.; Li, W.-S.; Chen, Y.-H.; Chao, I. Theoretical Study of Remote Control of Hydrogen Bond Strengths in Donor-Bridge-Acceptor Systems: Principles for Designing Effective Bridges with Substituent Tuning. Chem. Eur. J. 2005, 11, 6533.
    13. Chen, H.-Y.; Chao, I. Effect of Perfluorination on the Charge-Transport Properties of Organic Semiconductors: Density Functional Theory Study of Perfluorinated Pentacene and Sexithiophene. Chem. Phys. Lett. 2005, 401, 539.
    14. Hwang, T.-S.; Juan, N.; Chen, H.-Y.; Chen, C.-C.; Lo, S.-J.; Chao, I. Control of Hydrogen-Bond Strengths via Push-Pull Effects Triggered by a Remote Reaction Center: A Theoretical Study. Chem. Eur. J. 2004, 10, 1616.
    15. Chao, I.; Hwang, T.-S. Remote Communication between Charge Centers and Hydrogen-Bonding Sites: Possibility for a Signal Transducer. Angew. Chem. Int. Ed. 2001, 40, 2703.
    16. Li, T.-W.; Chao, I.; Tao, Y.-T. The Relationship between Packing Structures and Head Groups of Self-Assembled Monolayers on Au(111): Bridging Experimental Observations through Computer Simulations. J. Phys. Chem. B 1998, 102, 2935.
    17. Chao, I.; Lu, H.-F.; Chou, T.-S. A Theoretical Study of the Exceptional Thermal Reactivity of 2-Phenyloxazolo-3-sulfolene: Roles Played by Aromaticity and Strain. J. Org. Chem. 1997, 62, 7882.
    18. Chao, I.; Chen, J.-C. Resolving the Puzzling Eclipsed Conformation of the Methyl Group in a Tricyclic Orthoamide Trihydrate. Angew. Chem. Int. Ed. Engl. 1996, 35, 195.

    科普文章：

    Update： 2023-11-08