Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW11O 39(ReNC6H5)] n- (n = 2-4)

Theoretical Chemistry Accounts

Volumn 122, Issue 5-6, 2009, Pages 265-273

  Guan, W ^a   Liu, C G ^a   Song, P ^a   Yang, G C ^a   Su, Z M ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory; Organoimido derivative; Polyoxometalates; Rhenium; Second order polarizability

Indexed keywords

EID: 63949083399     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0505-4     Document Type: Article

References (77)

1. Lehn JM (1995) Supramolecular Chemistry Concepts and Perspectives. VCH, Weinheim, Germany
2. BJ Coe 1999 Chem Eur J 5 2464 10.1002/(SICI)1521-3765(19990903)5: 9<2464::AID-CHEM2464>3.0.CO;2-L
3. I Asselberghs K Clays A Persoons 2004 J Mater Chem 14 2831 10.1039/b401434k
4. BJ Coe 2006 Acc Chem Res 39 383 10.1021/ar050225k
5. R Loucif-Saïbi K Nakatani JA Delaire 1993 Chem Mater 5 229 10.1021/cm00026a014
6. K Nakatani JA Delaire 1997 Chem Mater 9 2682 10.1021/cm970369w
7. SL Gilat SH Kawai JM Lehn 1995 Chem Eur J 1 275 10.1002/chem.19950010504
8. A Fernandez-Acebes JM Lehn 1999 Chem Eur J 5 3285 10.1002/(SICI)1521- 3765(19991105)5:11<3285::AID-CHEM3285>3.0.CO;2-Q
9. BJ Coe S Houbrechts I Asselberghs 1999 Angew Chem Int Ed 38 366 10.1002/(SICI)1521-3773(19990201)38:3<366::AID-ANIE366>3.0.CO;2-D
10. BJ Coe JA Harris LA Jones 2005 J Am Chem Soc 127 4845 10.1021/ja0424124
11. T Weyland I Ledoux S Brasselet 2000 Organometallics 19 5235 10.1021/om0005708
12. Malaun M, Reeves ZR, Paul RL et al (2001) Chem Commun (Camb) 49. doi: 10.1039/b008056j
13. MP Cifuentes CE Powell MG Humphrey 2001 J Phys Chem A 105 9625 10.1021/jp012138p
14. SK Hurst MP Cifuentes JPL Morrall 2002 Organometallics 20 4664 10.1021/om0101700
15. F Paul K Costuas I Ledoux 2002 Organometallics 21 5229 10.1021/om020303x
16. I Asselberghs K Clays A Persoons 2003 Chem Phys Lett 368 408 10.1016/S0009-2614(02)01890-0
17. S Sortino S Petralia SD Bella 2003 J Am Chem Soc 125 5610 10.1021/ja034712b
18. C Sporer I Ratera D Ruiz-Molina 2004 Angew Chem Int Ed 43 5266 10.1002/anie.200454150
19. GT Dalton MP Cifuentes S Petrie 2007 J Am Chem Soc 129 11882 10.1021/ja074205k
20. W Guan GC Yang CG Liu 2008 Inorg Chem 47 5245 10.1021/ic8001527
21. JY Niu XZ You CY Duan 1996 Inorg Chem 35 4211 10.1021/ic951458i
22. XX Xu XZ You XY Huang 1995 Polyhedron 14 1815 10.1016/0277-5387(94)00476- U
23. Zhang MM, Shan BZ, Duan CY et al (1997) Chem Commun (Camb) 1131. doi: 10.1039/a700025a
24. H Murakami T Kozeki Y Suzuki 2001 Appl Phys Lett 79 3564 10.1063/1.1419230
25. L Xu EB Wang Z Li 2002 N J Chem 26 782 10.1039/b110671f
26. LK Yan GC Yang W Guan 2005 J Phys Chem B 109 22332 10.1021/jp0542120
27. GC Yang W Guan LK Yan 2006 J Phys Chem B 110 23092 10.1021/jp062820p
28. W Guan GC Yang LK Yan 2006 Inorg Chem 45 7864 10.1021/ic061077c
29. Guan W, Yang GC, Yan LK et al (2006) Eur J Inorg Chem 4179. doi: 10.1002/ejic.200600450
30. Clegg W, Errington RJ, Fraser KA et al (1995) J Chem Soc Chem Commun 455. doi: 10.1039/C39950000455
31. YH Du AL Rheingold EA Maatta 1992 J Am Chem Soc 114 345 10.1021/ja00027a046
32. JB Strong GPA Yap R Ostrander 2000 J Am Chem Soc 122 639 10.1021/ja9927974
33. YG Wei BB Xu CL Barnes 2001 J Am Chem Soc 123 4083 10.1021/ja004033q
34. L Xu M Lu BB Xu 2002 Angew Chem Int Ed 41 4129 10.1002/1521- 3773(20021104)41:21<4129::AID-ANIE4129>3.0.CO;2-R
35. Q Li YG Wei J Hao 2007 J Am Chem Soc 129 5810 10.1021/ja070600z
36. Kwen H, Tomlinson S, Maatta EA et al (2002) Chem Commun (Camb) 2970. doi: 10.1039/b209173a
37. C Dablemont CG Hamaker R Thouvenot 2006 Chem Eur J 12 9150 10.1002/chem.200600934
38. C Dablemont A Proust R Thouvenot 2004 Inorg Chem 43 3514 10.1021/ic0499042
39. W Guan LK Yan ZM Su 2005 Inorg Chem 44 100 10.1021/ic049830u
40. W Guan LK Yan ZM Su 2006 Int J Quantum Chem 106 1860 10.1002/qua.20965
41. Yan LK, Dou Z, Guan W et al (2006) Eur J Inorg Chem 5126. doi: 10.1002/ejic.200600720
42. G Te Velde FM Bickelhaupt EJ Baerends 2001 J Comput Chem 22 931 10.1002/jcc.1056
43. C Fonseca Guerra JG Snijders G Te Velde 1998 Theor Chem Acc 99 391
44. ADF2006 01: SCM, Vrije Universiteit: Amsterdam, The Netherlands, http://www.scm.com
45. SD Vosko L Wilk M Nusair 1980 Can J Chem 58 1200
46. AD Becke 1988 Phys Rev A 38 3098 10.1103/PhysRevA.38.3098
47. JP Perdew 1986 Phys Rev B 33 8822 10.1103/PhysRevB.33.8822
48. E Van Lenthe EJ Baerends JG Snijders 1993 J Chem Phys 99 4597 10.1063/1.466059
49. Klamt A, Schüürmann G (1993) J Chem Soc, Perkin Trans 2 799. doi: 10.1039/p29930000799
50. A Klamt 1995 J Chem Phys 99 2224 10.1021/j100007a062
51. A Klamt V Jones 1996 J Chem Phys 105 9972 10.1063/1.472829
52. CC Pye T Ziegler 1999 Theor Chem Acc 101 396 10.1007/s002140050457
53. JL Pascualahuir E Silla I Tunon 1994 J Comput Chem 15 1127 10.1002/jcc.540151009
54. SZ Hu ZH Zhou KR Tsai 2003 Acta Phys Chim Sin 19 1073
55. SJA Van Gisbergen JG Snijders EJ Baerends 1999 Comput Phys Commun 118 119 10.1016/S0010-4655(99)00187-3
56. R Van Leeuwen EJ Baerends 1994 Phys Rev A 49 2421 10.1103/PhysRevA.49. 2421
57. SJA Van Gisbergen VP Osinga OV Gritsenko 1996 J Chem Phys 105 3142 10.1063/1.472182
58. SJA Van Gisbergen JG Snijders EJ Baerends 1997 Phys Rev Lett 78 3097 10.1103/PhysRevLett.78.3097
59. SJA Van Gisbergen JG Snijders EJ Baerends 1998 J Chem Phys 109 10644 10.1063/1.477762
60. SJA Van Gisbergen JG Snijders EJ Baerends 1998 J Chem Phys 109 10657 10.1063/1.477763
61. ME Casida C Jamorski KC Casida 1998 J Chem Phys 108 4439 10.1063/1.475855
62. BJ Orr JF Ward 1971 Mol Phys 20 513 10.1080/00268977100100481
63. GC Yang ZM Su CS Qin 2005 J Chem Phys 123 134302 10.1063/1.2039707
64. GC Yang D Shi ZM Su 2005 Acta Chimi Sin 63 184
65. GC Yang CS Qin ZM Su 2005 J Mol Struct Theochem 726 61 10.1016/j.theochem.2005.02.072
66. GC Yang SQ Shi W Guan 2006 J Mol Struct Theochem 773 9 10.1016/j.theochem.2006.06.029
67. WD Cheng DS Wu YZ Lan 2004 Phys Rev B 70 155401 10.1103/PhysRevB.70. 155401
68. XD Li WD Cheng DS Wu 2005 J Phys Chem B 109 5574 10.1021/jp045377w
69. GC Yang ZM Su CS Qin 2006 J Phys Chem A 110 4817 10.1021/jp0600099
70. GC Yang Y Liao ZM Su 2006 J Phys Chem A 110 8758 10.1021/jp061286i
71. GC Yang L Fang K Tan 2007 Organometallics 26 2082 10.1021/om060955b
72. Frisch MJ, Trucks GW, Schlegel HB et al (2003) Gaussian 03. Gaussian, Inc., Pittsburgh, PA
73. D Andrae U Haussermann M Dolg 1990 Theor Chim Acta 77 123 10.1007/BF01114537
74. JM Poblet X López C Bo 2003 Chem Soc Rev 32 297 10.1039/b109928k
75. Romo S, Antonova NS, Carbó JJ et al (2008) Dalton Trans 5166. doi: 10.1039/b807070a
76. JL Oudar DS Chemla 1977 J Chem Phys 66 2664 10.1063/1.434213
77. JL Oudar 1977 J Chem Phys 67 446 10.1063/1.434888