SCOPUS 정보 검색 플랫폼

Computational and Theoretical Chemistry

Volumn 966, Issue 1-3, 2011, Pages 180-185

Quantum mechanical modeling of a tripodal [2]rotaxane and its binding to TiO2

(4) Lee, Choongkeun a Maeng, Gloria a Kim, Hae Won b Sohlberg, Karl a

a DREXEL UNIVERSITY (United States)

b PENNSYLVANIA STATE UNIVERSITY (United States)

Author keywords

Modeling; Quantum mechanics; Switchable rotaxane

Indexed keywords

EID: 84855181773 PISSN: 2210271X EISSN: None Source Type: Journal
DOI: 10.1016/j.comptc.2011.02.032 Document Type: Article

Times cited : (4)

References (58)

1
- 0037470265
- L. Frankfort, K. Sohlberg, Theo. Chem. 621 (2003) 253.
- (2003) Theo. Chem. , vol.621 , pp. 253
- Frankfort, L.¹ Sohlberg, K.²

2
- 37049105901
- M. Cesario, C.O. Dietrich-Buchecker, J. Guilhrn, C. Pascard, P. Sauvage, J. Chem. Soc. Chem. Commun. (1985) 244.
- (1985) J. Chem. Soc. Chem. Commun. , pp. 244
- Cesario, M.¹ Dietrich-Buchecker, C.O.² Guilhrn, J.³ Pascard, C.⁴ Sauvage, P.⁵

3
- 1542614509
- X. Zheng, K. Sohlberg, Phys. Chem. Chem. Phys. 6 (2004) 809.
- (2004) Phys. Chem. Chem. Phys. , vol.6 , pp. 809
- Zheng, X.¹ Sohlberg, K.²

4
- 0030880129
- M.V. Martinez-Diaz, N. Speneer, J.F. Stoddart, Angew. Chem.-Int. Ed. Eng. 36 (1997) 1904.
- (1997) Angew. Chem. -Int. Ed. Eng. , vol.36 , pp. 1904
- Martinez-Diaz, M.V.¹ Speneer, N.² Stoddart, J.F.³

5
- 0037451437
- X.Y. Li, J. Illigen, M. Nieger, S. Michel, C.A. Schalley, Chem. Eur. J. 9 (2003) 1332.
- (2003) Chem. Eur. J. , vol.9 , pp. 1332
- Li, X.Y.¹ Illigen, J.² Nieger, M.³ Michel, S.⁴ Schalley, C.A.⁵

6
- 0035896348
- A.M. Brouwer, C. Frochet, F.G. Gatti, D.A. Leigh, Science 291 (2001) 2124.
- (2001) Science , vol.291 , pp. 2124
- Brouwer, A.M.¹ Frochet, C.² Gatti, F.G.³ Leigh, D.A.⁴

7
- 0030761677
- H. Murakami, A. Kawabuchi, K. Kotoo, M. Kunitake, N. Nakashima, J. Am. Chem. Soc. 119 (1997) 7605.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 7605
- Murakami, H.¹ Kawabuchi, A.² Kotoo, K.³ Kunitake, M.⁴ Nakashima, N.⁵

8
- 84921649288
- P.L. Anelli, N. Spencer, J.F. Stoddart, J. Am. Chem. Soc. 113 (1991) 5131.
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 5131
- Anelli, P.L.¹ Spencer, N.² Stoddart, J.F.³

9
- 85019449987
- T. Lu, L. Zhang, G.W. Gokel, A.E. Kaifer, J. Am. Chem. Soc. 115 (1993) 2542.
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 2542
- Lu, T.¹ Zhang, L.² Gokel, G.W.³ Kaifer, A.E.⁴

10
- 0142072166
- N.M. Weber, C. Hamann, J. -M. Kern, J. -P. Sauvage, Inorg. Chem. 42 (2003) 6780.
- (2003) Inorg. Chem. , vol.42 , pp. 6780
- Weber, N.M.¹ Hamann, C.² Kern, J.-M.³ Sauvage J.-⁴

11
- 0348110656
- B. Long, K. Nikitin, D. Fitzmaarice, J. Am. Chem. Soc. 125 (2003) 15490.
- (2003) J. Am. Chem. Soc. , vol.125 , pp. 15490
- Long, B.¹ Nikitin, K.² Fitzmaarice, D.³

12
- 3142741598
- I.C. Lee, C.W. Frank, Langmuir 20 (2004) 5809.
- (2004) Langmuir , vol.20 , pp. 5809
- Lee, I.C.¹ Frank, C.W.²

13
- 22544467628
- S.S. Jang, Y.H. Kim, Y.-H.W.A.G. Ill, A.H. Flood, B.W. Laursen, H. -R. Tseng, J.F. Stoddat, J.O. Jeppesen, J.W. Choi, D.W. Steuerman, E. DeIonno, J.R. Heath, J. Am. Chem. Soc. 127 (2005) 1563.
- (2005) Heath J. Am. Chem. Soc. , vol.127 , pp. 1563
- Jang, S.S.¹ Kim, Y.H.² Ag, Y.-H.³ Flood, B.W.⁴ Laursen, H.-R.⁵ Tseng, J.F.⁶ Stoddat, J.O.⁷ Jeppesen, J.W.⁸ Choi, D.W.⁹ Steuerman, E.¹⁰ DeIonno, J.R.¹¹

14
- 29844448891
- S.M. Mendoza, c.M. Whelan, J. -P. Jalkanen, F. Zerbetto, F.G. Gatti, E.R. Kay, D.A. Leigh, M. Lubomska, P. Rudolf, J. Chem. Phys. 123 (2005) 244708.
- (2005) J. Chem. Phys. , vol.123 , pp. 244708
- Mendoza, S.M.¹ Whelan, C.M.² Jalkanen, J.-P.³ Zerbetto, F.⁴ Gatti, F.G.⁵ Kay, E.R.⁶ Leigh, D.A.⁷ Lubomska, M.⁸ Rudolf, P.⁹

15
- 26944493106
- J. Berna, D.A. Leigh, M. Lubomska, S.M. Mendoza, E.M. Perz, P. Rudolf, G. Teobaldi, F. Zerbetto, Nat. Mater. 4 (2006) 704.
- (2006) Nat. Mater. , vol.4 , pp. 704
- Berna, J.¹ Leigh, D.A.² Lubomska, M.³ Mendoza, S.M.⁴ Perz, E.M.⁵ Rudolf, P.⁶ Teobaldi, G.⁷ Zerbetto, F.⁸

16
- 33646445017
- I. Arfaoui, V. Bermudez, G. Bottari, C.D. Nadai, J. -P. Jalkanen, F. Kajzar, D.A. Leigh, M. Lubomska, S.M. Mendoza, J. Niziol, P. Rudilf, F. Zerbetto, J. Phys. Chem. 110 (2006) 7648.
- (2006) J. Phys. Chem. , vol.110 , pp. 7648
- Arfaoui, I.¹ Bermudez, V.² Bottari, G.³ Nadai C.D., J.⁴ Jalkanen, .-P.⁵ Kajzar, F.⁶ Leigh, D.A.⁷ Lubomska, M.⁸ Mendoza, S.M.⁹ Niziol, J.¹⁰ Rudilf, P.¹¹ Zerbetto, F.¹²

17
- 0036683158
- C.A. Fustin, R. Gouttebaron, R. caudano, P. Rudolf, D.A. Leigh, M. Fanti, A. Krug, F. Zerbetto, Surf. Sci. 515 (2002) 45.
- (2002) Surf. Sci. , vol.515 , pp. 45
- Fustin, C.A.¹ Gouttebaron, R.² caudano, R.³ Rudolf, P.⁴ Leigh, D.A.⁵ Fanti, M.⁶ Krug, A.⁷ Zerbetto, F.⁸

18
- 0035829914
- M. Cavallini, R. Lazzaroni, R. Zamboni, F. Biscarini, D. Timpel, F. Zerbetto, G.J. Clarkson, D.A. Leigh, J. Phys. Chem. B 105 (2001) 10826.
- (2001) J. Phys. Chem. B , vol.105 , pp. 10826
- Cavallini, M.¹ Lazzaroni, R.² Zamboni, R.³ Biscarini, F.⁴ Timpel, D.⁵ Zerbetto, F.⁶ Clarkson, G.J.⁷ Leigh, D.A.⁸

19
- 0033701476
- C.D. Nakai, c.M. Whelan, C. Perollier, G. Clarkson, D.A. Leigh, R. Caudano, P. Rudolf, Surf. Sci. 454-456 (2000) 112.
- (2000) Surf. Sci. , vol.454-456 , pp. 112
- Nakai, C.D.¹ Whelan, C.M.² Perollier, C.³ Clarkson, G.⁴ Leigh, D.A.⁵ Caudano, R.⁶ Rudolf, P.⁷

20
- 4644220651
- Y.H. Jang, S. Hwang, Y.-H. Kim, S.S. Jang, W.A. Goddard III, J. Am. Chem. Soc. 126 (2004) 12636.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 12636
- Jang, Y.H.¹ Hwang, S.² Kim, Y.-H.³ Jang, S.S.⁴ Goddard III, W.A.⁵

21
- 50349098412
- P. Hirva, M. Haukka, T.A. Pakkanen, J. Mol. Model. 14 (2008) 879.
- (2008) J. Mol. Model. , vol.14 , pp. 879
- Hirva, P.¹ Haukka, M.² Pakkanen, T.A.³

22
- 6444236259
- W.-Q. Deng, R.P. Muller, W.A. Goddard III, J. Am. Chem. Soc. 126 (2004) 13562.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 13562
- Deng, W.-Q.¹ Muller, R.P.² Goddard III, W.A.³

23
- 33645342725
- H. Tian, Q.-C. Wang, Chem. Soc. Rev. 35 (2006) 361.
- (2006) Chem. Soc. Rev. , vol.35 , pp. 361
- Tian, H.¹ Wang, Q.-C.²

24
- 84855179528
- Ph. D. Thesis, Universitat Autònoma de Barcelona, Spain
- J.P. Javier, Molecular Modeling of Switchable [2]Rotaxanes, Ph. D. Thesis, Universitat Autònoma de Barcelona, Spain, 2002.
- (2002) Molecular Modeling of Switchable [2]Rotaxanes
- Javier, H.¹

25
- 38849085952
- K. Nikitin, E. Lestini, J.K. Stolarczyk, J. Müller-Bunz, D. Fitzmaurice, Chem. Eur. J. 14 (2008) 1117.
- (2008) Chem. Eur. J. , vol.14 , pp. 1117
- Nikitin, K.¹ Lestini, E.² Stolarczyk, J.K.³ Müller-Bunz, J.⁴ Fitzmaurice, D.⁵

26
- 27144550143
- S.S. Jang, Y.H. Jang, Y.-H. Kim, W.A. Goddard III, J.W. Choi, J.R. Heath, B.w. Laursen, A.H. Flood, J.f. Stoddart, K. Nørqaard, T. Bjørnholm, J. Am. Chem. Soc. 127 (2005) 14804.
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 14804
- Jang, S.S.¹ Jang, Y.H.² Kim, Y.-H.³ Goddard III, W.A.⁴ Choi, J.W.⁵ Heath, J.R.⁶ Laursen, B.W.⁷ Flood, A.H.⁸ Stoddart, J.F.⁹ Nørqaard, K.¹⁰ Bjørnholm, T.¹¹

27
- 30744463480
- Y.V. Tourleigh, K.V. Shaitan, Defect Diffusion Forum 237-240 (2005) 1174.
- (2005) Defect Diffusion Forum , vol.237-240 , pp. 1174
- Tourleigh, Y.V.¹ Shaitan, K.V.²

28
- 0042734494
- X. Grabuleda, P. Ivanov, C. Jaime, J. Phys. Chem. B 107 (2003) 7582.
- (2003) J. Phys. Chem. B , vol.107 , pp. 7582
- Grabuleda, X.¹ Ivanov, P.² Jaime, C.³

29
- 0842341771
- E.G. zoebish, E.F. Healy, J.J.P. Stewart
- M.J.S. Dewar, E.G. zoebish, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902
- Dewar, M.J.S.¹

30
- 34250817103
- A.D. Becke, J. Chem. Phys. 98 (1993) 1372.
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

31
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

32
- 84893169025
- M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
- (1993) J. Comput. Chem. , vol.14 , pp. 1347
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.J.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

33
- 84855168323
- C. Lee, K. Sohlberg, Chem. Phys. 7 (2010) 367.
- (2010) Chem. Phys. , vol.7 , pp. 367
- Lee, C.¹ Sohlberg, K.²

34
- 55249102685
- C. Lee, S. -K. Park, K. -C. Min, Y. Kim, N. -S. Lee, Bull. Korean Chem. Soc. 29 (2008) 1951.
- (2008) Bull. Korean Chem. Soc. , vol.29 , pp. 1951
- Lee, C.¹ Park, S.-K.² Min, K.-C.³ Kim, Y.⁴ Lee, N.-S.⁵

35
- 21344455053
- K. Sohlberg, B.J. Tarbet, J. Incl. Phenom. Mol. Recognit. Chem. 23 (1995) 203.
- (1995) J. Incl. Phenom. Mol. Recognit. Chem. , vol.23 , pp. 203
- Sohlberg, K.¹ Tarbet, B.J.²

36
- 0034706836
- L. Liu, X.S. Li, K.S. Song, Q.X. Guo, J. Mole. Struct. (Theochem) 531 (2000) 127.
- (2000) J. Mole. Struct. (Theochem) , vol.531 , pp. 127
- Liu, L.¹ Li, X.S.² Song, K.S.³ Guo, Q.X.⁴

37
- 0031184665
- M. Sabio, S. Topiol, J. Mol. Recognit. 10 (1997) 159.
- (1997) J. Mol. Recognit. , vol.10 , pp. 159
- Sabio, M.¹ Topiol, S.²

38
- 0000369948
- S. Topiol, M. Sabio, J. Chroma. 461 (1989) 129.
- (1989) J. Chroma. , vol.461 , pp. 129
- Topiol, S.¹ Sabio, M.²

39
- 0033584899
- K. Sohlberg, B.G. Sumpter, D.W. Noid, J. Mole. Struct. (Theochem) 491 (1999) 281.
- (1999) J. Mole. Struct. (Theochem) , vol.491 , pp. 281
- Sohlberg, K.¹ Sumpter, B.G.² Noid, D.W.³

40
- 36749082441
- M.E. Foster, K. Sohlberg, J. Chem. Theo. Comp. 3 (2007) 2221.
- (2007) J. Chem. Theo. Comp. , vol.3 , pp. 2221
- Foster, M.E.¹ Sohlberg, K.²

41
- 36749031480
- K. Sohlberg, K.-H. Lee, J. Comput. Theor. Nanosci. 3 (2006) 865.
- (2006) J. Comput. Theor. Nanosci. , vol.3 , pp. 865
- Sohlberg, K.¹ Lee, K.-H.²

42
- 33751257484
- X. Zheng, K. Sohlberg, J. Phys. Chem. A 110 (2006) 11862.
- (2006) J. Phys. Chem. A , vol.110 , pp. 11862
- Zheng, X.¹ Sohlberg, K.²

43
- 84988058945
- W.M.F. Fabian, J. Comput. Chem. 9 (1988) 369.
- (1988) J. Comput. Chem. , vol.9 , pp. 369
- Fabian, W.M.F.¹

44
- 0036722926
- L.Y.A. Dávila, M.J. Caldas, J. Comput. Chem. 23 (2002) 1135.
- (2002) J. Comput. Chem. , vol.23 , pp. 1135
- Dávila, L.Y.A.¹ Caldas, M.J.²

45
- 0037468227
- X. Zheng, K. Sohlberg, J. Phys. Chem. A 107 (2003) 1207.
- (2003) J. Phys. Chem. A , vol.107 , pp. 1207
- Zheng, X.¹ Sohlberg, K.²

46
- 85031198422
- HyperChem Molecular Modeling Program. Hypercube Inc., Gainesville, Florida
- HyperChem Molecular Modeling Program. Hypercube Inc., Gainesville, Florida.

47
- 0011473607
- Version 9.103L
- J.J.P. Stewart, Stewart Computational Chemistry, Version 9.103L.
- Stewart Computational Chemistry
- Stewart, J.J.P.¹

48
- 11744283687
- W.S. Hehre, R.F. Stewart, J.A. Pople, J. Chem. Phys. 51 (1969) 2657.
- (1969) J. Chem. Phys. , vol.51 , pp. 2657
- Hehre, W.S.¹ Stewart, R.F.² Pople, J.A.³

49
- 35448937584
- J.J.P. Stewart, J. Mol. Model. 13 (2007) 1173.
- (2007) J. Mol. Model. , vol.13 , pp. 1173
- Stewart, J.J.P.¹

50
- 84855177816
- X. Nie, S. Zhuo, G. Maeng, K. Sohlberg, Int. J. Photoenergy (2009).
- (2009) Int. J. Photoenergy.
- Nie, X.¹ Zhuo, S.² Maeng, G.³ Sohlberg, K.⁴

51
- 77950145607
- J. Cheng, M. Sprik, J. Chem. Theory. Compt. 6 (2010) 880.
- (2010) J. Chem. Theory. Compt. , vol.6 , pp. 880
- Cheng, J.¹ Sprik, M.²

52
- 18944384112
- K. Onda, B. Li, J. Zhao, K.D. Jordan, J. Yang, H. Petek, Science 308 (2005) 1154.
- (2005) Science , vol.308 , pp. 1154
- Onda, K.¹ Li, B.² Zhao, J.³ Jordan, K.D.⁴ Yang, J.⁵ Petek, H.⁶

53
- 49749121868
- W. Zhang, J. Yang, Y. Luo, S. Monti, V. Carravetta, J. Chem. Phys. 129 (2008) 064703.
- (2008) J. Chem. Phys. , vol.129 , pp. 064703
- Zhang, W.¹ Yang, J.² Luo, Y.³ Monti, S.⁴ Carravetta, V.⁵

54
- 33947505333
- H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, H. Catalette, Theor Chem. Acc. 117 (2007) 565.
- (2007) Theor Chem. Acc. , vol.117 , pp. 565
- Perron, H.¹ Domain, C.² Roques, J.³ Drot, R.⁴ Simoni, E.⁵ Catalette, H.⁶

55
- 0037470265
- L. Frankfort, K. Sohlberg, J. Mole. Struct. (Theochem) 621 (2003) 253.
- (2003) J. Mole. Struct. (Theochem) , vol.621 , pp. 253
- Frankfort, L.¹ Sohlberg, K.²

56
- 0001425849
- A. Göller, U.-W. Grummt, Chem. Phys. Lett. 321 (2000) 399.
- (2000) Chem. Phys. Lett. , vol.321 , pp. 399
- Göller, A.¹ Grummt, U.-W.²

57
- 0035894316
- S. Arulmozhiraja, T. Fujii, J. Chem. Phys. 115 (2001) 10589.
- (2001) J. Chem. Phys. , vol.115 , pp. 10589
- Arulmozhiraja, S.¹ Fujii, T.²

58
- 33846220051
- K.D. Dobbs, K. Sohlberg, J. Chem. Theo. Comp. 2 (2006) 1530
- (2006) J. Chem. Theo. Comp. , vol.2 , pp. 1530
- Dobbs, K.D.¹ Sohlberg, K.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.