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Ito Chao (趙奕姼)

Computational Chemistry, Molecular Design

Ito Chao (趙奕姼)

researcherid:E-3562-2015 (open in a new browser window)     886-2-55728530
Research Fellow (2004-);Associate Research Fellow (1998-2004);Assistant Research Fellow (1993-1998);Postdoctoral Scholar, University of California at Los Angeles, USA (1992-93);Ph.D., University of California at Los Angeles, USA (1992);B.S., National Taiwan University (1985);Secretary General of the Chemical Society Located in Taipei (2015-);Deputy Director(2009-2012);
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

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.

Selected Publications
  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.


Update: 2023-11-08

Journal Paper
  1. Chen, W.-C.;* Chao, I.*  Charge Transport Properties of Open-Shell Graphene Fragments: A Computational Study of the Phenalenyl Tilings. Physical Chemistry Chemical Physics 202123, 3256-3266.
  2. Ferrins, L.; Chao, I.; and Cesa, M Stakeholders’ Thoughts on the Future of IUPAC. Chemistry International 202143, 36-39.
  3. Chen Zi-Jian, Lu Hsiu-Feng, Chiu Chun-Wei, Hou Fen-Miao, Matsunaga Yuki, Chao Ito*, Yang Jye-Shane* A Molecular Rotor That Probes the Helical Inversion of Stiff-Stilbene. Organic Letters 2020, 22(23) 9158-9162.
  4. Ting-Yu Li, Yi-Chun Lin, Yu-Huei Song, Hsiu-Feng Lu, Ito Chao, Chih-Hsiu Lin* Synthesis and Physical Study of Perylene and Anthracene Polynitrile as Electron Acceptors. ORGANIC LETTERS 2019-0721(14), 5397-5401.
  5. Jhih-Liang Huang, BillaBhargava Rao, Manyam Praveen Kumar, Hsiu-Feng Lu, Ito Chao, Chih-Hsiu Lin* Dicyclopenta[ghi,pqr]perylene as a Structural Motif for Bowl-Shaped Hydrocarbons: Synthetic and Conformational Studies. ORGANIC LETTERS 2019-0421(8), 2504-2508.
  6. Tian-You Cheng, Jiun-Haw Lee, Chia-Hsun Chen, Po-Hsun Chen, Po-Sheng Wang, Chuan-En Lin, Bo-Yen Lin, Yi-Hsin Lan, Yu-Hsuan Hsieh, Jau-Jiun Huang, Hsiu-Feng Lu, Ito Chao, Man-kit Leung,* Tien-Lung Chiu,* Chi-Feng Lin* Carrier Transport and Recombination Mechanism in Blue Phosphorescent Organic Light-Emitting Diode with Hosts Consisting of Cabazole- and Triazole-Moiety. SCIENTIFIC REPORTS 2019-039, 3654-3665.
  7. Hsiu-Feng Lu, Hui-Fen Chen, Chai-Lin Kao, Ito Chao, Hsing-Yin Chen* A Computational Study of the Fenton Reaction in Different pH Ranges. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2018-0820, 22890-22901.
  8. Tseng Ting, Lu Hsiu-Feng, Kao Chen-Yi, Chiu Chun-Wei, Chao Ito, Prabhakar Chetti, Yang Jye-Shane Redox-Gated Tristable Molecular Brakes of Geared Rotation. The Journal of Organic Chemistry 201782(10), 5354-5366.
  9. Huang Ding-Chi, Kuo Chi-Hsien, Ho Man-Tzu, Lin Bo-Chao, Peng Wei-Tao, Chao Ito, Hsu Chao-Ping, Tao Yu-Tai Contorted tetrabenzoacenes of varied conjugation: charge transport study with single-crystal field-effect transistors. Journal of Materials Chemistry C 20175(31), 7935-7943.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. Wei-Tao Peng, Yu-Chang Chang, Ito Chao* A Design Strategy for Motion Control Systems with Identical Binding Sites. CHEMPHYSCHEM 2013-0214, 500-504.
  18. 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.
  19. 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.
  20. 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.
  21. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. 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.
  28. 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.
  29. 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.
  30. 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.
  31. 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.
  32. 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.
  33. 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.
  34. 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.
  35. 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.
  36. 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.
  37. 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.
  38. 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.
  39. 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.
  40. 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.
  41. 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.
  42. 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.
  43. 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.
  44. 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.
  45. 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.
  46. 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.
  47. 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.
  48. 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.
  49. 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.
  50. 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.
  51. 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.
  52. 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.
  53. 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-??-aminopyridines: A New Class of Hydrogen-Bonded Ladders. J. Am. Chem. Soc. 2002124, 4287-4297.
  54. 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. 200267, 8002-8009.
  55. Chao, I.;* Hwang, T.-S.  Remote Communication between Charge Centers and Hydrogen-Bonding Sites: Possibility for a Signal Transducer?. Angew. Chem. Int. Ed.  200140, 2703-2705.
  56. 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. 200114, 591-596.
  57. 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.  200065, 5760-5767.
  58. Chao, I.;* Shih, J. H.; Wu, H.-J.* Quantum Mechanical Study on the Facial Selectivity of Dioxa and Trioxa Cage Molecules. J. Org. Chem. 200065, 7523-7533.
  59. Kan, L.-s.;* Lin, W.-C.; Yadav, R. D.; Shih, J. H.; Chao, I.  NMR Studies of the Tautomerism in Pseudoisocytidine. Nucleosides Nucleotides 199918,1091-1093.
  60. 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. 199920, 1702-1715.
  61. Chao, I.;* Chen, K.-W.; Liu, K.-T.;* Tsoo, C.-C. Density Functional Theory Calculations of 17O NMR Chemical Shifts of Substituted ??,??,??-Trifluoromethyl Aryl Ketones. Tetrahedron Lett. 199839, 1001-1004.
  62. 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 1998102, 2935-2946.
  63. 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, 199831, 7298-7311.
  64. Chang, Y.-P.; Su, T.-M.;* Li, T.-W.; Chao, I.* Intramolecular Hydrogen Bonding, Gauche Interactions, and Thermodynamic Functions of 1,2-Ethanediamine, 1,2-Ethanediol, and 2-Aminoethanol: a Global Conformational Analysis. J. Phys. Chem. A  1997101, 6107-6117.
  65. 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. 199762, 7882-7884.
  66. Sheu, J.-T.; Lin, C.-C.; Chao, I.; Wang, C.-C.; Peng, S.-M.* Linear Trinuclear Three-Centered Metal-Metal Multiple Bonds: Synthesis and Crystal Structure of [M3(dpa)4Cl2] (M=RuII & RhII, dpa=bis(2-pyridyl)amido anion). J. Chem. Soc., Chem. Commun. 1996, 315-316.
  67. Chao, I.;* Chen, J.-C. Resolving the Puzzling Eclipsed Conformation of the Methyl Group in a Tricyclic Orthoamide Trihydrate. Angew. Chem. Int. Ed. Engl. 199635, 195-197.
  68. Liu, K.-T.;* Tsao, M.-L.; Chao, I.  Variation of Coplanarity between Aryl Ring and Cationic Center at Transition State. Agreement of Results of Solvolytic Study with ab initio Calculations. Tetrahedron Lett.  199637, 4173-4176.
  69. Lee, S.-J.;* Tzeng, C.-B.; Lin, S.-C.; Chao, I.; Lu, H.-F.; Chou, T.-s. Novel Crossed Diels-Alder Reactions of 1-(2-Butadienyl)pyridinium Bromide. J. Org. Chem. 199661, 9293-9296.
  70. Garcia-Garibay, M. A.; Shin, S. H.; Chao, I.; Houk, K. N.; Khan, S. I. Solid-State 13C CPMAS NMR and Molecular Mechanics Study of Conformational Recognition in Mixed Crystals of Two Phenylalkyl Ketones. Chem. Mater. 19946, 1297-1306.
  71. Chao, I.* Molecular Mechanics. CHEMISTRY (THE CHINESE CHEM. SOC., TAIWAN CHINA) 199452, 180-185.
  72. Chang, S.-C.; Chao, I.; Tao, Y.-T.* Structures of Self-Assembled Monolayers of Aromatic-Derivatized Thiols on Evaporated Gold and Silver Surfaces: Implication on Packing Mechanism. J. Am. Chem. Soc. 199415, 6792-6805.
  73. Lee, S.-J.;* Chien, C.-J.; Peng, C.-J.; Chao, I.; Chou, T.-s.* 1-(2-Butadienyl)-pyridinium Bromide: A Novel Diene in Diels-Alder Reactions. J. Org. Chem. 199416, 4367-4369.
  74. Yeh, T.-S.; Chang, Y.-P.; Su, T.-M.;* Chao, I.* Global Conformational Analysis of 1,2-Ethanediol. J. Phys. Chem. 199498, 8921-8929..
  75. Chao, I.; Diederich, F. Catalytic Cyclophanes. VII. Esterase Activity of a Bisimidazolyl-Cyclophane. Recl. Trav. Chim. Pays-Bas 1993112(6), 335-338.
  76. Diederich, F.; Smithrud, D. B.; Sanford, E. M.; Wyman, T. B.; Ferguson, S. B.; Carcanague, D. R.; Chao, I.; Houk, K. N. Solvent Effects in Molecular Recognition. Acta Chem. Scand. 199246, 205-215.
  77. Jorgensen, W. L.; Nguyen, T. B.; Sanford, E. M.; Chao, I.; Houk, K. N.; Diederich, F.  Enhanced View of Structure and Binding for Cyclophane-Arene Complexes through Joint Theoretical and Experimental Study. J. Am. Chem. Soc. 1992114, 4003-4004.
  78. Deshayes, K.; Broene, R. D.; Chao, I.; Knobler, C. B.; Diederich, F. Synthesis of the Helicopodands : Novel Shapes for Chiral Clefts. J. Org. Chem. 199156, 6787-6795.
  79. Ettl, R.; Chao, I.; Diederich, F.; Whetten, R. L. Isolation of C76, a Chiral (D2) Allotrope of Carbon. Nature 1991353, 149-153.
  80. Diederich, F.; Whetten, R. L.; Thilgen, C.; Ettl, R.; Chao, I.; Alvarez, M. M. Fullerene Isomerism : Isolation of C2v-C78 and D3-C78. Science 1991254, 1768-1770.
  81. Smithrud, D. B.; Sanford, E. M.; Chao, I.; Ferguson, S. B.; Carcanague, D. R.; Evanseck, J. D.; Houk, K. N.; Diederich, F. Solvent Effects in Molecular Recognition. Pure and Applied Chemistry 199062, 2227-2236.
  82. Diederich, F.; Sch?mann, G.; Chao, I.  Designed Water-Soluble Macrocyclic Esterases: From Nonproductive to Productive Binding. J. Org. Chem. 198853, 2744-2757.
  83. Yang, M.-H.; Liang, J.-C.; Chao, I.; Liu, S.-L. Synthesis and Properties of Trimethylphenoxy- and Tetramethylphenoxysilanes. J. Chin. Chem. Soc. 198532, 341-347.
  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。