Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au (111) surfaces from molecular dynamics simulations validated with experiment

Journal of the American Chemical Society

Volumn 127, Issue 5, 2005, Pages 1563-1575

  Seung, Soon Jang ^a   Yun, Hee Jang ^a   Kim, Yong Hoon ^a   Goddard III, William A ^a   Flood, Amar H ^b   Laursen, Bo W ^b   Tseng, Hsian Rong ^b   Stoddart, J Fraser ^b   Jeppesen, Jan O ^c   Jang, Wook Choi ^d   Steuerman, David W ^d   Delonno, Erica ^d   Heath, James R ^d  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^d California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; CONTACT ANGLE; DENSITY (SPECIFIC GRAVITY); ELECTROCHEMISTRY; GROUND STATE; LANGMUIR BLODGETT FILMS; MOLECULAR DYNAMICS; SELF ASSEMBLY; SURFACE TENSION; WATER;

BISTABLE [2]ROTAXANES; LANGMUIR BLODGETT MONOLAYERS; PACKING DENSITY; TILT ANGLE;

AROMATIC COMPOUNDS;

AMPHOPHILE; GOLD; NAPHTHALENE DERIVATIVE; ROTAXANE; TETRATHIAFULVALENE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CONTACT ANGLE; DENSITY FUNCTIONAL THEORY; EXPERIMENTATION; LANGMUIR BLODGETT FILM; MOLECULAR DYNAMICS; PARAMETER; QUANTUM MECHANICS; SIMULATION; SURFACE PROPERTY; SURFACE TENSION;

EID: 13444274415     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja044530x     Document Type: Article

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73. There have been very few computational studies on supramolecular complexes, single-molecule structures, co-conformations and switching of pseudorotaxanes, and bistable [2]catenanes and [2]rotaxanes. (a) For studies on complexation, see: Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382; and (b) Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089. (c) For [2]catenanes, see: Raymo, F. M.; Houk, K. N.; Stoddart, J. F. J. Org. Chem. 1998, 63, 6523-6528. (d) For an electrochemically controllable bistable [2]rotaxane, see: Grabuleda, X.; Ivanov, P.; Jaime, C. J. Phys. Chem. B 2003, 107, 7582-7588. (e) For H-bonding [2]rotaxanes, see: Frankfort, L.; Sohlberg, K Theo. Chem. 2003, 621, 253-260; and also, see: (f) Zheng, X.; Sohlberg, J. Phys. Chem. A 2003, 107, 1207-1215. (g) For switching in an electrochemically controllable bistable [2]catenane, see: Zheng, X.; Sohlberg, K. PhysChemChemPhys 2004, 6, 809-815.
74. There have been very few computational studies on supramolecular complexes, single-molecule structures, co-conformations and switching of pseudorotaxanes, and bistable [2]catenanes and [2]rotaxanes. (a) For studies on complexation, see: Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382; and (b) Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089. (c) For [2]catenanes, see: Raymo, F. M.; Houk, K. N.; Stoddart, J. F. J. Org. Chem. 1998, 63, 6523-6528. (d) For an electrochemically controllable bistable [2]rotaxane, see: Grabuleda, X.; Ivanov, P.; Jaime, C. J. Phys. Chem. B 2003, 107, 7582-7588. (e) For H-bonding [2]rotaxanes, see: Frankfort, L.; Sohlberg, K Theo. Chem. 2003, 621, 253-260; and also, see: (f) Zheng, X.; Sohlberg, J. Phys. Chem. A 2003, 107, 1207-1215. (g) For switching in an electrochemically controllable bistable [2]catenane, see: Zheng, X.; Sohlberg, K. PhysChemChemPhys 2004, 6, 809-815.
75. There have been very few computational studies on supramolecular complexes, single-molecule structures, co-conformations and switching of pseudorotaxanes, and bistable [2]catenanes and [2]rotaxanes. (a) For studies on complexation, see: Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382; and (b) Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089. (c) For [2]catenanes, see: Raymo, F. M.; Houk, K. N.; Stoddart, J. F. J. Org. Chem. 1998, 63, 6523-6528. (d) For an electrochemically controllable bistable [2]rotaxane, see: Grabuleda, X.; Ivanov, P.; Jaime, C. J. Phys. Chem. B 2003, 107, 7582-7588. (e) For H-bonding [2]rotaxanes, see: Frankfort, L.; Sohlberg, K Theo. Chem. 2003, 621, 253-260; and also, see: (f) Zheng, X.; Sohlberg, J. Phys. Chem. A 2003, 107, 1207-1215. (g) For switching in an electrochemically controllable bistable [2]catenane, see: Zheng, X.; Sohlberg, K. PhysChemChemPhys 2004, 6, 809-815.
76. There have been very few computational studies on supramolecular complexes, single-molecule structures, co-conformations and switching of pseudorotaxanes, and bistable [2]catenanes and [2]rotaxanes. (a) For studies on complexation, see: Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382; and (b) Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089. (c) For [2]catenanes, see: Raymo, F. M.; Houk, K. N.; Stoddart, J. F. J. Org. Chem. 1998, 63, 6523-6528. (d) For an electrochemically controllable bistable [2]rotaxane, see: Grabuleda, X.; Ivanov, P.; Jaime, C. J. Phys. Chem. B 2003, 107, 7582-7588. (e) For H-bonding [2]rotaxanes, see: Frankfort, L.; Sohlberg, K Theo. Chem. 2003, 621, 253-260; and also, see: (f) Zheng, X.; Sohlberg, J. Phys. Chem. A 2003, 107, 1207-1215. (g) For switching in an electrochemically controllable bistable [2]catenane, see: Zheng, X.; Sohlberg, K. PhysChemChemPhys 2004, 6, 809-815.
77. There have been very few computational studies on supramolecular complexes, single-molecule structures, co-conformations and switching of pseudorotaxanes, and bistable [2]catenanes and [2]rotaxanes. (a) For studies on complexation, see: Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382; and (b) Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089. (c) For [2]catenanes, see: Raymo, F. M.; Houk, K. N.; Stoddart, J. F. J. Org. Chem. 1998, 63, 6523-6528. (d) For an electrochemically controllable bistable [2]rotaxane, see: Grabuleda, X.; Ivanov, P.; Jaime, C. J. Phys. Chem. B 2003, 107, 7582-7588. (e) For H-bonding [2]rotaxanes, see: Frankfort, L.; Sohlberg, K Theo. Chem. 2003, 621, 253-260; and also, see: (f) Zheng, X.; Sohlberg, J. Phys. Chem. A 2003, 107, 1207-1215. (g) For switching in an electrochemically controllable bistable [2]catenane, see: Zheng, X.; Sohlberg, K. PhysChemChemPhys 2004, 6, 809-815.
78. There have been very few computational studies on supramolecular complexes, single-molecule structures, co-conformations and switching of pseudorotaxanes, and bistable [2]catenanes and [2]rotaxanes. (a) For studies on complexation, see: Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382; and (b) Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089. (c) For [2]catenanes, see: Raymo, F. M.; Houk, K. N.; Stoddart, J. F. J. Org. Chem. 1998, 63, 6523-6528. (d) For an electrochemically controllable bistable [2]rotaxane, see: Grabuleda, X.; Ivanov, P.; Jaime, C. J. Phys. Chem. B 2003, 107, 7582-7588. (e) For H-bonding [2]rotaxanes, see: Frankfort, L.; Sohlberg, K Theo. Chem. 2003, 621, 253-260; and also, see: (f) Zheng, X.; Sohlberg, J. Phys. Chem. A 2003, 107, 1207-1215. (g) For switching in an electrochemically controllable bistable [2]catenane, see: Zheng, X.; Sohlberg, K. PhysChemChemPhys 2004, 6, 809-815.
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