Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6-n - (X=B-, N+, P+, As+, Si): Isoelectronic analogues of C60 and C606-

Journal of Molecular Modeling

Volumn 9, Issue 1, 2003, Pages 34-38

  Jiao, Haijun ^a,b   Chen, Zhongfang ^c,d   Hirsch, Andreas ^c   Thiel, Walter ^d  

^a SHANXI NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF ROSTOCK   (Germany)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^d MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Aromaticity; Heterofullene; NICS; Structure

Indexed keywords

FULLERENE DERIVATIVE; HELIUM;

AROMATIZATION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; CONTROLLED STUDY; GEOMETRY; ISOELECTRIC POINT; MAGNETISM; MATHEMATICAL COMPUTING; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; STRUCTURE ANALYSIS;

ARSENIC; BORON; COMPUTER SIMULATION; ELECTRONS; FULLERENES; ISOMERISM; MAGNETIC RESONANCE IMAGING; MAGNETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; PHOSPHORUS; SILICON;

EID: 0041677461     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/S00894-002-0108-7     Document Type: Article

References (99)

1. For reviews see: Hirsch A (1995) Synthesis 895-913;
2. Hirsch A (1994) The chemistry of the fullerenes, Thieme, Stuttgart;
3. Hirsch A (1997) J Phys Chem Solids 58:1729-1740;
4. Hirsch A (1998) Top Curr Chem 199:1-65
5. Park JM, Tarakeshwar P, Kim KS, Clark T (2002) J Chem Phys 116:10684-10691 and references cited therein
6. Tenne R (1995) Adv Mater 7:965-995
7. Hummelen JC, Bellavia-Lund C, Wudl F (1999) Top Curr Chem 199:93-134
8. Hirsch A, Nuber B (1999) Acc Chem Res 32:795-804
9. Reuther U, Hirsch A (2000) Carbon 38:1539-1549
10. Guo T, Jin C, Smalley RE (1991) J Phys Chem 95:4948-4950
11. Muhr HJ, Nesper R, Schnyder B, Kötz R (1996) Chem Phys Lett 249:399-405
12. Cao B, Zhou X, Shi Z, Jin Z, Gu Z, Xiao H, Wang J (1997) Acta Phys Chim Sinica 13:204-206
13. Cao B, Zhou X, Shi Z, Gu Z, Xiao H, Wang J (1998) Fullerene Sci Technol 6:639-648
14. Nakamura T, Ishikawa K, Yamamoto K, Ohana T, Fujiwara S, Koga Y (1999) Phys Chem Chem Phys 1:2631-2633
15. Pradeep T, Vijayakrishnan V, Santra AK, Rao CNR (1991) J Phys Chem 95:10564-10565
16. Averdung J, Luftmann H, Schlachter I, Mattay J (1995) Tetrahedron 51:6977-6982
17. Lamparth I, Nuber B, Schick G, Skiebe A, Groesser T, Hirsch A (1995) Angew Chem Int Ed Engl 34:2257-2259
18. Yu R, Zhan M, Cheng D, Yang S, Liu Z, Zheng L (1995) J Phys Chem 99:1818-1819
19. Ying ZC, Hettich RL, Compton RN, Haufler RE (1996) J Phys B At Mol Opt Phys 29:4935-4942
20. Clipston NL, Brown T, Vasil'ev YY, Barrow MP, Herzschuh R, Reuther U, Hirsch A, Drewello, T (2000) J Phys Chem A 104:9171-9179
21. Piechota J, Byszewshi P, Jablonski R, Antonova K (1996) Fullerene Sci Technol 4:491-507
22. Antonova K, Byshewski P, Zhizhin G, Piechota J, Marhevka M (1997) Microchim Acta 14:271-273
23. Nakamura T, Ishikawa K, Goto A, Ishihara M, Ohana T, Koga Y (2001) Diamond Relat Mater 10:1228-1230
24. Stry JJ, Garvey JF (1995) Chem Phys Lett 243:199-204
25. Christian JF, Wan Z, Anderson SL (1992) Chem Phys Lett 199:373-378
26. Kimura T, Sugai T, Shinohara H (1996) Chem Phys Lett 256:269-273
27. FyeJL, Jarrold M (1997) J Phys Chem 101:1836-1840
28. Pellarin M, Ray C, Melinon P, Lerme J, Vialle JL, Keghelian P, Perez A, Broyer M (1997) Chem Phys Lett 277:96-104
29. Ray C, Pellarin M, Lerme J, VialleJL, Broyer M, Blasé X, Melinon P, Keghelian P, Perez A (1998) Phys Rev Lett 80:5365-5368
30. Cao B, Zhou X, Shi Z, Gu Z, Xiao H, Wang J (1998) Chem Lett 735-736
31. Pellarin M, Ray C, Lerme J, Vialle JL, Broyer M, Blase X, Keghelian P, Melinon P, Perez A (1999) J Chem Phys 110:6927-6938
32. Pellarin M, Ray C, Lerme J, Vialle JL, Broyer M, Blase X, Keghelian P, Melinon P, Perez A (1999) Eur Phys J D 9:49-54
33. Billas IML, Branz W, Malinowski N, Tast F, Heinebrodt M, Martin TP, Massobrio C, Boero M, Parrinello M (1999) Nanostruct Mater 12:1071-1076
34. Billas IML, Tast F, Branz W, Malinowski N, Heinebrodt M, Martin TP, Boero M, Massobrio C, Parrinello M (1999) Eur Phys J D 9:337-340
35. Ohtsuki T, Ohno K, Shina K, Kawazoe Y, Maruyama Y, Masumoto K (1999) Phys Rev B 60:1531-1534
36. Möschel C, Jansen M (1999) Z anorg allg Chem 625:175-177
37. Branz W, Billas IML, Malinowski N, Tast F, Heinebrodt M, Martin TP (1998) J Chem Phys 109:3425-3430
38. Poblet JM, Munoz J, Winkler K, Cancilla M, Hayashi A, Lebrilla CB, Balch AL, Winkler K (1999) Chem Commun 493-494
39. Hummelen JC, Knight B, Pavlovich J, Gonzalez R, Wudl F (1995) Science 269:1554-1556
40. Nuber B, Hirsch A (1996) Chem Commun 1421-1422
41. Tagmatarchis N, Okada K, Tomiyama T, Shinohara H (2000) Synlett 1761-1763
42. Kurita N, Koboyyashi K, Kumabora H, Tago K, Ozawa K (1992) Chem Phys Lett 198:95-99
43. Liu J, Gu B, Han R (1992) Solid State Commun 84:807-810
44. Andreoni W, Gygi F, Parrinello M (1992) Chem Phys Lett 190:159-162
45. Chen F, Singh D, Jansen S (1993) J Phys Chem 97:10958-10963
46. Jiang J, Dong J, Xu Q, Xing DY (1996) Z Phys D At Mol Clusters 37:341-345
47. Ren A, Feng J, Tian W, Sun X, Sun C (1998) Chem J Chin Univ 19:288-291
48. Lu J, Zhang S, Zhang X, Zhao X (2001) Solid State Commun 118:247-250
49. Lu J, Zhang X, Zhao X (2000) Mod Phys Lett B 14:23-29
50. Chen Z, Ma K, Pan Y, Zhao X, Tang A (1999) Acta Chim Sinica 57:712-717
51. Billas IML, Massobrio C, Boero M, Parrinello M, Branz W, Tast F, Malinowski N, Heinebrodt M, Martin TP (1999) J Chem Phys 111:6787-6796;
52. Guirado-Lopez R (2002) Phys Rev B 65:165421-165428;
53. Lu J, Luo Y, Huang Y, Zhang X, Zhao X (2001) Solid State Commun 118:309-312;
54. Cheng WD, Wu DS, Zhang H, Chen DG, Wang HX (2002) Phys Rev B 66:085422/1-085422/10;
55. Fuks I, Kityk IV, Kasperczyk J, Berdowski J, Schirmer I (2002) Chem Phys Lett 353:7-10
56. Lu J, Zhou Y, Luo Y, Huang Y, Zhang X, Zhao X (2001) Mol Phys 99:1203-1207
57. Ding C, Yang J, Cui X, Chan CT (1999) J Chem Phys 111: 8481-8485
58. Billas IML, Massobrio C, Boero M, Parrinello M, Branz W, Tast F, Malinowski N, Heinebrodt M, Martin TP (2000) Comput Mater Sci 17:191-195
59. Ding C, Yang J, Han R, Wang K (2001) Phys Rev A 64:43201/1-43201/6
60. Kurita N, Kobayashi K, Kumahora H, Tago K (1993) Fullerene Sci Technol 1:319-328
61. Esfarjani K, Ohmo K, Kawazoe Y (1994) Phys Rev B 50: 17830-17836
62. Esfarjani K, Ohno K, Kawazoe Y, Gu B (1996) Solid State Commun 97:539-542
63. Esfarjani K, Ohno K, Kawazoe Y (1996) Surf Rev Lett 3: 747-752
64. Piechota J, Byszewski P (1997) Z Phys Chem 200:147-155
65. Chen Z, Ma K, Zhao H, Pan Y, Zhao X, Tang A, Feng J (1999) J Mol Struct (Theochem) 466:127-135
66. Batirev IG, Lee KH, Leiro JA (2000) J Phys Chem Solids 61: 695-699
67. Ren A, Feng J, Sun X, Li W, Tian W, Sun C, Zheng X, Zerner MC (2000) Int J Quantum Chem 78:422-436
68. Chen Z, Ma K, Pan Y, Zhao X, Tang A, Feng J (1998) J Chem Soc Faraday Trans 94:2269-2276
69. Chen Z, Ma K, Pan Y, Zhao X, Tang A (1999) Chem J Chin Univ 20:1921-1925
70. Chen Z, Ma K, Pan Y, Zhao X, Tang A (1999) Can J Chem 77: 291-298
71. Chen Z, Zhao X, Tang A (1999) J Phys Chem A 103:10961-10968
72. (a) Chen Z, Reuther U, Hirsch A, Thiel W (2001) J Phys Chem A 105:8105-8110;
73. Chen Z, Wang G, Zhao X, Tang A (2002) J Mol Mod 8:223-229
74. Pattanayak J, Kar T, Scheiner S (2001) J Phys Chem A 105: 8376-8384
75. Pattanayak J, Kar T, Scheiner S (2002) J Phys Chem A 106: 2970-2978
76. Chen Z, Ma K, Pan Y, Zhao X, Tang A (1999) J Mol Struct (Theochem) 490:61-68
77. Saunders M, Jiménez-Vźquez HA, Cross RJ, Mroczkowski S, Freedberg DL, Anet FAL (1994) Nature 367:256-258
78. Saunders M, Cross RJ, Jiménez-Vázquez HA, Shimshi R, Khong A (1996) Science 271:1693-1697
79. Saunders M, Jimenez-Vazquez HA, Cross RJ, Billups WE, Gesenberg C, Gonzalez A, Luo W, Haddon RC, Diederich F, Herrmann A (1995) J Am Chem Soc 117:9305-9308
80. Shabtai E, Weitz A, Haddon RC, Hoffman RE, Rabinovitz M, Khong A, Cross RJ, Saunders M, Cheng PC, Scott LT (1998) J Am Chem Soc 120:6389-6393
81. Wang GW, Saunders M, Khong A, Cross RJ (2000) J Am Chem Soc 122:3216-3217
82. Bühl M, Hirsch A (2001) Chem Rev 101:1153-1184
83. Bühl M, Thiel W, Jiao H, Schleyer PvR, Saunders M, Anet FAL (1994) J Am Chem Soc 116:6005-6006
84. Bühl M (1998) Chem Eur J 4:734-739
85. Chen Z, Cioslowski J, Rao N, Moncrieff D, Bühl M, Hirsch A, Thiel W (2001) Theor Chem Acc 106:364-368
86. (a) Schleyer PvR, Maerker C, Drasnfield A, Jiao H, Hommes NJRvE (1996) J Am Chem Soc 118:6317-6318;
87. Schleyer PvR, Jiao H, Hommes NJRvE, Malkin VG, Malkin O (1997) J Am Chem Soc 119:12669-12670;
88. Schleyer, PvR, Manoharan M, Wang ZX, Kiran B, Jiao H, Puchta R, Hommes NJRvE (2001) Org Lett 3:2465-2468
89. Sun G, Kertesz M (2001) J Phys Chem A 105:5468-5472;
90. Sun G, Kertesz M (2002) Chem Phys 276:107-114
91. Jiao H, Chen Z, Hirsch A, Thiel W (2002) Phys Chem Chem Phys 4:4916-4920
92. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratman RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu C, Liashenko A, Piskorz P, Komaromi, I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Gonzales C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98. Gaussian, Pittsburgh, PA.
93. Chen Z, Jiao H, Hirsch A, Thiel W (2001) J Org Chem 66:3380-3383
94. Andreoni W, Gygi F, Parrinello M (1992) Phys Rev Lett 68:823-826
95. Yamaguchi K, Hayashi S, Okumura M, Nakano M, Mori W (1994) Chem Phys Lett 226:372-380
96. Smith AB III, Strongin RM, Brard L, Romanow WJ, Saunders M, Jiménez-Vázquez HA, Cross JR (1994) J Am Chem Soc 116:10831-10832
97. Prassides K, Keshavarz KM, Hummelen JC, Andreoni W, Giannozzi P, Beer E, Bellavia C, Cristofolini L, Gonzalez R, Lappas A, Murata Y, Malecki M, Srdanov V, Wudl F (1996) Science 271:1833-1835
98. Hauke F, Hirsch A (2001) Tetrahedron 57:3697-3708
99. Weitz A, Holczer K, Bellavia-Lund C, Wudl F, Saunders M (1998) Proc Electrochem Soc 98:1039-1047