Chao, Ito

Computational Chemistry, Molecular Design

Chao, Ito (趙奕姼)

    886-2-27898530
    886-2-27831237
    ichao
Research Fellow(2004-);Deputy Director(2009-2012);B.S., National Taiwan University(1985);Ph.D., Theoretical Chemistry, University of California at Los Angeles, USA (1992);Postdoctoral Scholar, University of California at Los Angeles, USA (1992-93);Assistant Research Fellow, Academia Sinica (1993-1998);Associate Research Fellow, Academia Sinica (1998-2004);
Research Interests

Charge-induced intramolecular charge transfer and its applications.
Molecular design of organic semiconductors.
Supramolecular chemistry and self-assembly.
Molecular structures and reaction mechanisms.

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 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.



Selected Publications

科普文章:

  1. Kuo, C.-H.; Huang, D.-C.; Peng W.-T.; Goto, K.; Chao, I.; Tao, Y.-T. Substituent Effect on the Crystal Packing and Electronic Coupling of Tetrabenzocoronenes: A Structure-Property Correlation. J. Mater. Chem. C 2014, 2, 3928. DOI: 10.1039/C4TC00296
  2. 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. DOI: 10.1021/jp5056655
  3. Chen, M.-C.; Vegiraju, S.; Huang, C.-M.; Huang, P.-Y.; Prabakaran, K.; Yau, S. L.; Chen, W.-C.; Peng, W.-T.; Chao, I.; Kim, C.; Tao, Y.-T. Asymmetric Fused Thiophenes for Field-Effect Transistors: Crystal Structure-Film Microstructure-Transistor Performance Correlations. J. Mater. Chem. C 2014, 2, 8892. DOI: 10.1039/C4TC01454E
  4. Lee, C.-H.; Huang H.-Y.; Liu, Y.-H.; Luo, T.-T.; Lee, G.-H.; Peng, S.-M.; Jiang, J.-C.; Chao, I.; Lu, K.-L. Cooperative Effect of Unsheltered Amide Groups on CO2 Adsorption Inside Open-Ended Channels of a Zinc(II)-Organic Framework. Inorg. Chem. 2013, 52, 3962.
  5. Peng, W.-T.; Chang, Y.-C.; Chao, I. A Design Strategy for Motion Control Systems with Identical Binding Sites. ChemPhysChem 2013, 14, 500.
  6. Pola, S.; Kuo, C. H.; Peng, W. T.; Islam, M. M.; Chao, I.; Tao, Y. T. Contorted Tetrabenzocoronene Derivatives for Single Crystal Field Effect Transistors: Correlation between Packing and Mobility. Chem. Mater201224, 2566.
  7. 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.
  8. Tu, Y.-J.; Cheng, H.-C.; Chao, I.; Cho, C.-R.; Chen R.-J.; Su, Y. O. Intriguing Electrochemical Behavior of Free Base Porphyrins: Effect of Porphyrin-meso-Phenyl Interation Controlled by Position of Substituents on meso-Phenyls. J. Phys. Chem. A 2012, 116, 1632.
  9. Chiu, K. Y.; Tu, Y.-J.; Lee, C.-J.; Yang, T.-F.; Lai, L.-L.; Chao, I.; Su, Y. O. Unusual Spectral and Electrochemical Properties of Azobenzene-Substituted Porphyrins. Electrochimica Acta 2012, 62, 51.
  10. Lee, H.-N.; Chao, I.; Su, T.-M. Asymmetry in the Internal Energies of the Optical Rotamers of 1-Bromo-2-Chloroethane in Oriented-Molecule/Surface Scattering: A Classical Molecular Dynamics Study. Chem. Phys. Lett. 2011, 517, 132.
  11. 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.
  12. Chang, G.-F.; Wang, C.-H.; Lu, H.-C.; Kan, L.-S.; Chao, I.; Chen, W. H.; Kumar, A.; Lo, L.; dela Rosa, M. A. C.; Hung, C.-H. Factors That Regulate the Conformation of m-Benziporphodimethene Complexes: Agostic Metal–Arene Interaction, Hydrogen Bonding, and η2, π Coordination. Chem. Eur. J. 2011, 17, 11332-11343.
  13. Islam, M. M.; Valiyev, F.; Lu, H.-F.; Kuo, M.-Y.; Chao, I.; Tao, Y.-T. High Performance Single-Crystal Field-Effect Transistors Based on Twisted Polyaromatic Semiconductor Pyreno[4,5-a]coronene. Chem. Commun. 2011, 47, 2008.
  14. Chen, Y.-C.; Sun, W.-T.; Lu, H.-F.; Chao, I.; Lin, Y.-C.; Huang, S.-L.; Huang, H.-H.; Lin, Y.-D.; Yang, J.-S. A Pentiptycene-Derived Molecular Brake: Photochemical E->Z and Electrochemical E->Z of an Enone Module. Chem. Eur. J. 2011, 17, 1193.
  15. 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.
  16. Sun, W.-T.; Huang, Y.-T.; Huang, G.-J.; Lu, H.-F.; Chao, I.; Huang, S.-L.; Huang, S.- J.; Lin, Y.-C.; Ho, J.-H.; Yang, J.-S. Pentiptycene-Derived Light-Driven Molecular Brakes: Substituent Effects of the Brake Component. Chem. Eur. J. 2010, 16, 11594.
  17. 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.
  18. Wang, L.-Y.; Chiang, I.-H.; Yang, P.-J.; Li, W.-S.; Chao, I; Lin, H.-C. Configuration Effects of H-Bonded Sites and Rigid Core Lengths on H-Bonded Banana-Shaped Liquid Crystalline Supramolecules Consisting of Symmetric Trimers and Asymmetric Hetero- Dimers. J. Phys. Chem. B, 2009, 113, 14648.
  19. Weng, S.-Z.; Shukla, P.; Kuo, M.-Y.; Chang, Y.-C.; Sheu, H.-S.; Chao, I.; Tao, Y.-T. Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility. ACS Appl. Mater. Interfaces 2009, 1, 2071.
  20. Huang, Y.-P.; Tsai, C.-C.; Shih, W.-C.; Chang, Y.-C.; Lin, S.-T.; Yap, G. P. A.; Chao, I.; Ong, T.-G. Kinetic and Thermodynamic Study of Syn-Anti Isomeriztaion of Nickel Complexes Bearing Amino-Linked N-Heterocyclic Carbene Ligands: The Effect of the Pendant Arm of the NHC. Organometallics 2009, 28, 4316.
  21. Chuang, C.-J.; Li, W.-S.; Lai, C.-C.; Liu, Y.-H.; Peng, S. M.; Chao, I.; Chiu, S.- H. A Molecular Cage-Based [2]Rotaxane That Behaves as a Molecular Muscle. Org. Lett. 2009, 11, 385.
  22. Yang, J.-S.; Huang, Y.-T.; Ho, J.-H.; Sun, W.-T.; Huang, H.-H.; Lin, Y.-C.; Huang, S.- J.; Huang, S.-L.; Lu, H.-F.; Chao, I. A Pentiptycene-Derived Light-Driven Molecular Brake. Org. Lett. 2008, 10, 2279.
  23. 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.
  24. Shiu, Y.-J.; Jeng, U.-S.; Huang, Y.-S.; Lai, Y.-H.; Lu, H.-F.; Liang, C.-T.; Hsu, I.- J.; Su, C.-H.; Su, C.; Chao, I.; Su, A.-C.; Lin, S.-H. Global and Local Structural Changes of Cytochrome c and Lysozyme Characterized by a Multigroup Unfolding Process. Biophysical Journal 2008, 94, 4828.
  25. 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.
  26. Wu, M.-F.; Yeh, S.-J.; Chen, C.-T.; Murayama, H.; Tsuboi, T.; Li, W.-S.; Chao, I.; Liu, S.-W.; Wang, J.-K. A Quest of High-Performance Host Materials for Electrophosphorescence Blue Dopant. Adv. Funct. Mater. 2007, 17, 1887.
  27. Valiyev, F.; Hu, W. S.; Chen, H. Y.; Kuo, M. Y.; Chao, I.; Tao, Y. T. Synthesis and Characterization of Anthra[2,3-b]thiophene and Naphtha[2,3-b]thiophenes for Organic Field Effect Transistor Applications. Chem. Mater. 2007, 19, 3018.
  28. Lu, H.-F.; Li, F.-Y.; Lin, C.-C. ; Nagaya, K. ; Chao, I. ; Lin, S. H. The Fragmentation of Ethanol Cation under an Electric Field: An ab initio/RRKM Study. Chem. Phys. Lett. 2007, 443, 178.
  29. Chen, H.-Y.; Chao, I. Toward Rational Design of Functionalized Pentacenes: Reduction of the Impact of Functionalization on Reorganization Energy. ChemPhysChem 2006, 7, 2003.
  30. Yen, M.-L.; Li, W.-S.; Lai, C.-C.; Chao, I.; Chiu, S.-H. A Dual-Action Acid/Base- and Base/Acid-Controllable Molecular Switch. Org. Lett. 2006, 8, 3223.
  31. Chu, J.-H.; Li, W.-S.; Chao, I.; Lee, G.-H.; Chung, W.-S. Regioselectivity in the 1,3-Dipolar Cycloaddition of Adamantylidenefulvene and Its Modification by Inclusion in Cyclodextrins Solutions. Tetrahedron 2006, 62, 7380.
  32. Cheng, P.-N.; Huang, P.-Y.; Li, W.-S.; Ueng, S.-H.; Hung, W.-C.; Liu, Y.-H.; Lai, C.-C.; Wang, Y.; Peng, S.-M.; Chao, I.; Chiu, S.-H. Is [N(+)-H...O] Hydrogen Bonding the Most Important Noncovalent Interaction in Macrocycle-Dibenzylammonium Ion Complexes? J. Org. Chem. 2006, 71, 2373.
  33. 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.
  34. 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.
  35. Chen, H.-Y.; Chao, I. Electron Attachment and Detachment Induced Proton Transfer in Model DNA Base Pair: A Theoretical Study of Radical Anion and Cation of 7-Azaindole Dimer. ChemPhysChem 2004, 5, 1855.
  36. 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.
  37. Hakimelahi, G. H.; Li, P.-C.; Moosavi-Movahedi, A. A.; Chamani, J.; Khodarahmi, G. A.; Ly, T. W.; Valiyev, F.; Leong, M. K.; Hakimelahi, S.; Shia, K.-S.; Chao, I. Application of Barton Photochemical Reaction in the Synthesis of 1-Dethia-3-aza-1-carba-2-oxacephem: A Novel Agent against Resistant Pathogenic Microorganisms. Org. Biomol. Chem. 2003, 1, 2461.
  38. Li, W.-S.; Chung, W.-S.; Chao, I. A Computational Study of Regioselectivity in a Cyclodextrin Mediated Diels-Alder Reaction: Revelation of Site of Selectivity and the Importance of Shallow Binding and Multiple Binding Modes. Chem. Eur. J. 2003, 9, 951.
  39. Li, P.-C.; Wang, T.-S.; Lee, G.-H.; Liu, Y.-H.; Wang, Y.; Chen, C.-T.; Chao, I. Theoretical Study and X-Ray Determination of Bianthrones: Long C-C Bond Length and Preferred Gauche Conformation. J. Org. Chem. 2002, 67, 8002.
  40. Leung, M.-k.; Mandal, A. B.; Wang, C.-C.; Lee, G.-H.; Peng, S.-M.; Cheng, H.-L.; Her, G.-R.; Chao, I.; Lu, H.-f.; Sun, Y.-C.; Shiao, M.-Y.; Chou, P.-T. Self-Complementarity of Oligo-a-aminopyridines: A New Class of Hydrogen-Bonded Ladders. J. Am Chem. Soc. 2002, 124, 4287.
  41. Chao, I.; Chen, K.-W.; Hwang, T.-S.; Liu, K.-T. Density Functional Theory Calculations of 17O and 13C NMR Chemical Shifts for Aromatic Acyl Chlorides. J. Phys. Org. Chem. 2001, 14, 591.
  42. 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.
  43. Chao, I.; Shih, J. H.; Wu, H.-J. Quantum Mechanical Study on the Facial Selectivity of Dioxa and Trioxa Cage Molecules. J. Org. Chem. 2000, 65, 7523.
  44. Chou, T.-S.; Chen, H.-C.; Yang, W.-C.; Li, W.-S.; Chao, I.; Lee, S.-J. Type-Two Intramolecular Diels-Alder Reactions of Pyrazolo-o-quinodimethanes. J. Org. Chem. 2000, 65, 5760.
  45. Hwang, M.-J.; Chu, P.-Y.; Chen, J.-C.; Chao, I. Conformational Analysis of Three Pyrophosphate Model Species: Diphosphate, Methyl Diphosphate, and Triphosphate. J. Comput. Chem. 1999, 20, 1702.
  46. Kan, L.-S.; Lin, W.-C.; Yadav, R. D.; Shih, J. H.; Chao, I. NMR Studies of the Tautomerism in Pseudoisocytidine. Nucleosides, Nucleotides 1999, 18, 1091.
  47. Lin, H. C.; Lin, Y. S.; Chao, C. Y.; Chao, I.; Li, T.-W. Hydrogen-Bonded Liquid Crystalline Polymers with Various Angular Pendant Groups Macromolecules 1998, 31, 7298.
  48. 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.
  49. Chao, I.; Chen, K.-W.; Liu, K.-T.; Tsoo, C.-C. Density Functional Theory Calculations of 17O NMR Chemical Shifts of Substituted a,a,a-Trifluoromethyl Aryl Ketones. Tetrahedron Lett. 1998, 39, 1001.
  50. 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.
  51. 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.

Update: 2015-03-23

Journal Paper
  1. Cheng-Hua Lee, Hung-Yu Huang, Jey-Jau Lee, Chia-Yuan Huang, Ya-Chuan Kao, Gene-Hsiang Lee, Shie-Ming Peng, Jyh-Chiang Jiang, Ito Chao,* Kuang-Lieh Lu* Amide-CO2 Interaction Induced Gate-Opening Behavior for CO2 Adsorption in 2-Fold Interpenetrating Framework. ChemistrySelect 2016-071, 2923 – 2929.
  2. Rofeamor P. Oben, Mei-Chun Tseng, Indah Primadona, Jun Hsiao, I-Che Li, Rey Y. Capangpangan, Hsiu-Fong Lu, Wan-Sheung Li, Ito Chao, Chun-Cheng Lin, Yu-Ju Chen* Chemical Science UV-activated multilayer nanomatrix provides one-step tunable carbohydrate structural characterization in MALDI-MS. Chemical Science 20156, 4790-4800.
  3. Chen-Yi Kao, Hsiu-Feng Lu, Ito Chao*, Jye-Shane Yang* A Rotary Molecuar Motor Gated by Electrical Energy. ORGANIC LETTERS 2014-1116, 6100-6103.
  4. Wei-Chih Chen, Ito Chao* Molecular Orbital-Based Design of pi-Conjugated Organic Materials with Small Internal Reorganization Energy: Generation of Nonbonding Character in Frontier Orbitals. Journal of Physical Chemistry C 2014-08118, 20176-20183.
  5. Ming-Chou Chen*, Sureshraju Vegiraju, Chi-Ming Huang, Peng-Yi Huang, Kumaresan Prabakaran, Shueh Lin Yau, Wei-Chih Chen, Wei-Tao Peng, Ito Chao*, Choongik Kim* and Yu-Tai Tao* Asymmetric Fused Thiophenes for Field-Effect Transistors: Crystal Structure-Film Microstructure-Transistor- Performance Correlations. JOURNAL OF MATERIALS CHEMISTRY C 2014-062, 8892-8902.
  6. Chi-Hsien Kuo, Ding-Chi Huang, Wei-Tao Peng, Kenta Goto, Ito Chao*, Yu-Tai Tao* Substituent Effect on the Crystal Packing and Electronic Coupling of Tetrabenzocoronenes: A Structure-Property Correlation. JOURNAL OF MATERIALS CHEMISTRY C 2014-052, 3928-3935.
  7. Cheng-Hua Lee, Hung-Yu Huang, Yen-Hsiang Liu, Tzuoo-Tsair Luo, Gene-Hsiang Lee, Shie-Ming Peng, Jyh-Chiang Jiang, Ito Chao,* Kuang-Lieh Lu* Cooperative Effect of Unsheltered Amide Groups on CO2 Adsorption Inside Open-Ended Channels of a Zinc(II)-Organic Framework. INORGANIC CHEMISTRY 2013-0352, 3962–3968.
  8. Wei-Tao Peng, Yu-Chang Chang, Ito Chao* A Design Strategy for Motion Control Systems with Identical Binding Sites. CHEMPHYSCHEM 2013-0214, 500-504.
  9. Someshwar Pola, Chi-Hsien Kuo, Wei-Tao Peng, Md. Minarul Islam, Ito Chao,* Yu-Tai Tao* Contorted Tetrabenzocoronene Derivatives for Single Crystal Field Effect Transistors: Correlation between Packing and Mobility. CHEMISTRY OF MATERIALS 2012-0724, 2566-2571.
  10. Yi-Jung Tu, Hsu Chun Cheng, Ito Chao*, Cheng-Ru Cho, Ru-Jen Cheng*, Yuhlong Oliver Su* Intriguing Electrochemical Behavior of Free Base Porphyrins: Effect of Porphyrin-meso-Phenyl Interation Controlled by Position of Substituents on meso-Phenyls. JOURNAL OF PHYSICAL CHEMISTRY A 2012-02116, 1632-1637.
  11. Wan-Sheung Li, San-Chi Wang, Tsong-Song Hwang, Ito Chao* Substituent Effect on the Structural Behavior of Modified Cyclodextrin: A Molecular Dynamics Study on Methylated beta-CDs. JOURNAL OF PHYSICAL CHEMISTRY B 2012-02116, 3477-3489.
  12. Kuo Yuan Chiu, Yi-Jung Tu, Chia-Jung Lee, Te-Fang Yang*, Long-Li Lai, Ito Chao*, Yuhlong Oliver Su* Unusual Spectral and Electrochemical Properties of Azobenzene-Substituted Porphyrins. ELECTROCHIMICA ACTA 2012-0262, 51-62.
  13. Hau-Nan Lee, Ito Chao, Tzu-Min Su* Asymmetry in the Internal Energies of the Optical Rotamers of 1-Bromo-2-Chloroethane in Oriented-Molecule/Surface Scattering: A Classical Molecular Dynamics Study. CHEMICAL PHYSICS LETTERS 2011-12517(4-6), 132-138.
  14. Gao-Fong Chang, Chun-Hung Wang, Hung-Chieh Lu, Lou-Sing Kan, Ito Chao, Wei Hao Chen, Anil Kumar, Liyang Lo, Mira Anne C. dela Rosa, Chen-Hsiung Hung* Factors That Regulate the Conformation of m-Benziporphodimethene Complexes: Agostic Metal–Arene Interaction, Hydrogen Bonding, and 2 π Coordination. CHEMISTRY-A EUROPEAN JOURNAL 2011-0917(40), 11332-11343.
  15. Chen-Yi Kao, Ya-Ting Hsu, Hsiu-Feng Lu, Ito Chao*, Shou-Ling Huang, Ying-Chih Lin, Wei-Ting Sun, Jye-Shane Yang* Toward a Four-Toothed Molecular Bevel Gear with C2-Symmetrical Rotors. JOURNAL OF ORGANIC CHEMISTRY 2011-0576(14), 5782-5792.
  16. Md. Minarul Islam, Famil Valiyev, Hsiu-Feng Lu, Ming-Yu Kuo, Ito Chao*, Yu-Tai Tao* High Performance Single-Crystal Field-Effect Transistors Based on Twisted Polyaromatic Semiconductor Pyreno[4,5-a]coronene. CHEMICAL COMMUNICATIONS 2011-0247, 2008-2010.
  17. Ying-Chen Chen, Wei-Ting Sun, Hsiu-Feng Lu, Ito Chao*, Guan-Jhih Huang, Ying-Chih Lin, Shou-Ling Huang, Hsin-Hau Huang,Yan-Duo Lin, Jye-Shane Yang* A Pentiptycene-Derived Molecular Brake: Photochemical E->Z and Electrochemical Z->E Switching of an Enone Module. CHEMISTRY-A EUROPEAN JOURNAL 2011-0117, 1193-1200.
  18. Wei-Ting Sun, Yau-Ting Huang, Guan-Jhih Huang, Hsiu-Feng Lu, Ito Chao*, Shou-Ling Huang, Shing-Jong Huang, Ying-Chih Lin, Jinn-Hsuan Ho, Jye-Shane Yang* Pentiptycene-Derived Light-Driven Molecular Brakes: Substituent Effects of the Brake Component. CHEMISTRY-A EUROPEAN JOURNAL 2010-1016, 11594-11604.
  19. Yu-Chang Chang, Ming-Yu Kuo, Chih-Ping Chen, Hsiu-Feng Lu, Ito Chao* On the Air Stability of n-Channel Organic Field-Effect Transistors: A Theoretical Study of Adiabatic Electron Affinities of Organic Semiconductors. Journal of Physical Chemistry C 2010-06114(26), 11595-11601.
  20. Yu-Chang Chang, Ito Chao* An Important Key to Design Molecules with Small Internal Reorganization Energy: Strong Nonbonding Character in Frontier Orbitals. J. Phys. Chem. Lett. 2010-011(1), 116-121.
  21. Ling-Yung Wang, I-Hung Chiang, Po-Jen Yang, Wan-Sheung Li, I-To Chao, Hong-Cheu Lin* "Configuration Effects of H-Bonded Sites and Rigid Core Lengths on H-Bonded Banana-Shaped Liquid Crystalline Supramolecules Consisting of Symmetric Trimers and Asymmetric Hetero-Dimers. J. Phys. Chem. B 2009-11113(44), 14648-14660.
  22. Shou-Zheng Weng, Paritosh Shukla, Ming-Yu Kuo, Yu-Chang Chang, Hwo-Shuenn Sheu, Ito Chao*, Yu-Tai Tao* Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility. ACS Applied Materials & Interfaces 2009-091(9), 2071-2079.
  23. Yi-Ping Huang, Chung-Chih Tsai, Wei-Chih Shih, Yu-Chang Chang, Shen-Ta Lin, Glenn P. A. Yap, Ito Chao*, Tiow-Gan Ong*  Kinetic and Thermodynamic Study of Syn-Anti Isomeriztaion of Nickel Complexes Bearing Amino-Linked N-Heterocyclic Carbene Ligands: The Effect of the Pendant Arm of the NHC. Organometallics 2009-0828(15), 4316-4323.
  24. Chun-Ju Chuang, Wan-Sheung Li, Chien-Chen Lai, Yi-Hung Liu, Shie-Ming Peng, Ito Chao*, Sheng-Hsien Chiu* A Molecular Cage-Based [2]Rotaxane That Behaves as a Molecular Muscle. ORGANIC LETTERS 2009-0111(2), 385-388.
  25. J.-S. Yang*, Y.-T. Huang, J.-H. Ho, W.-T. Sun, H.-H. Huang, Y.-C. Lin*, S.-J. Huang, S.-L. Huang, H.-F. Lu, I. Chao* A Pentiptycene-Derived Light-Driven Molecular Brake. ORGANIC LETTERS 2008-0510, 2279-2282.
  26. Y.-C. Chang, Y.-D. Chen, C.-H. Chen, Y.-S. Wen, J. T. Lin*, Y.-Y. Chen, M.-Y. Kuo, I. Chao* Crystal Engineering for π−π Stacking via Interaction between Electron-Rich and Electron-Deficient Heteroaromatics. JOURNAL OF ORGANIC CHEMISTRY 200894,4828-4836.
  27. Y.-J. Shiu,* U.-S. Jeng, Y.-S. Huang, Y.-H. Lai, H.-F. Lu, C.-T. Liang,*; I.-J. Hsu, C.-H. Su, C. Su,* I. Chao, A.-C. Su, S.-H. Lin* Global and Local Structural Changes of Cytochrome c and Lysozyme Characterized by a Multigroup Unfolding Process. BIOPHYSICAL JOURNAL 200894, 4828-4836.
  28. M.-F. Wu, S.-J. Yeh, C.-T. Chen,* H. Murayama, T. Tsuboi,* W.-S. Li, I. Chao,* S.-W. Liu, J.-K. Wang* A Quest of High-Performance Host Materials for Electrophosphorescence Blue Dopant. ADVANCED FUNCTIONAL MATERIALS 200717, 1887-1895.
  29. M.-Y. Kuo, H.-Y. Chen, I. Chao* Cyanation: Providing Three-in-One Advantage for the Design of n-Type Organic Field-Effect Transistors. CHEMISTRY-A EUROPEAN JOURNAL 200713, 4750-4758.
  30. F. Valiyev, W.-S. Hu, H.-Y. Chen, M.-Y. Kuo, I. Chao,* Y.-T. Tao* Synthesis and Characterization of Anthra[2,3-b]thiophene and Naphtha[2,3-b]thiophenes for Organic Field Effect Transistor Applications. CHEMISTRY OF MATERIALS 200719, 3018-3026.
  31. H.-F. Lu,* F.-Y. Li,* C.-C. Lin, K. Nagaya, I. Chao, S. H. Lin The Fragmentation of Ethanol Cation under an Electric Field: An ab initio/RRKM Study. CHEMICAL PHYSICS LETTERS 2007443, 178-182.
  32. Chen HY and Chao I Toward the rational design of functionalized pentacenes: Reduction of the impact of functionalization on the reorganization energy. CHEMPHYSCHEM 2006-097(9), 2003-2007.
  33. Yen, ML, Li, WS, Lai, CC, Chao, I and Chiu, SH Dual-action acid/base- and base/acid-controllable molecular switch. ORGANIC LETTERS 2006-078(15), 3223-3226.
  34. Chu, JH, Li, WS, Chao, I, Lee, GH and Chung, WS Regioselectivity in the 1,3-dipolar cycloaddition of adamantylidenefulvene and its modification by inclusion in cyclodextrins' solutions. TETRAHEDRON 2006-0762(31), 7380-7389.
  35. Cheng, PN, Huang, PY, Li, WS, Ueng, SH, Hung, WC, Liu, YH, Lai, CC, Wang, Y, Peng, SM, Chao, I and Chiu, SH Is [N+-H center dot center dot center dot O] hydrogen bonding the most important noncovalent interaction in macrocycle-dibenzylammonium ion complexes?. JOURNAL OF ORGANIC CHEMISTRY 2006-0371(6), 2373-2383.
  36. H.-Y. Chen and I. Chao* Effect of perfluorination on the charge-transport properties of organic semiconductors: Density functional theory study of perfluorinated pentacene and sexithiophene.. Chem. Phys. Lett. 2005410, 539-545.
  37. S.-J. Lo, W.-S. Li, Y.-H. Chen and I. Chao* Theoretical study of remote control of hydrogen bond strengths in donor-bridge-acceptor systems: Principles for designing effective bridges with substituent tuning.. CHEMISTRY-A EUROPEAN JOURNAL 200511, 6533-6542.
  38. T.-S. Hwang, N. Juan, H.-Y. Chen, C.-C. Chen, S.-J. Lo and I. Chao* Control of hydrogen bond strengths through push-pull effects triggered by a remote reaction center: A theoreticals study.. CHEMISTRY-A EUROPEAN JOURNAL 200410, 1616-1624.
  39. J.-H. Chu, W.-S. Li, I. Chao* and W.-S. Chung* Face selectivity in the reactions of 2,4-disubstituted adamantanes and their modification by inclusion in F-cyclodextrin solutions.. Tetrahedron 200460, 9493-9501.
  40. H.-Y. Chen* and I. Chao* Ionization-induced proton transfer in model DNA base pair: A theoretical study of the radical ions of the 7-azaindole dimer.. ChemPhysChem. 20045, 1855-1863.
  41. H.-N. Lee, T.-M. Su and I. Chao* Rotamer dynamics of substituted simple alkanes. 1. A classical trajectory study of collisional orientation and alignment of 1-bromo-2-chloroethane with argon.. J. Phys. Chem. A 2004108, 2567-2575.
  42. Li, W.-S., Chung, W.-S. and Chao I.* A computational study of regioselectivity in a cyclodextrin mediated Diels-Alder reaction: Revelation of site selectivity and the importance of shallow binding and multiple binding modes.. CHEMISTRY-A EUROPEAN JOURNAL 20039, 951-962.
  43. G. H. Hakimelahi*, P.-C. Li, A. A. Moosavi-Movahedi, J. Chamani, G. A. Khodarahmi, T. W. Ly, F. Valiyev, M. K. Leong, S. Hakimelahi, K.-S. Shia and I. Chao* Application of barton photochemical reaction in the synthesis of 1-dethia-3-aza-1-carba-2-oxacephem: A novel agent against resistant pathogenic microorganisms.. ORGANIC & BIOMOLECULAR CHEMISTRY 20031, 2461-2467.
Others
  1. 趙奕姼,2008,〈通往綠色化學的任意門〉,《科學月刊》,第39卷第2期,頁122-125。