Theoretical studies on stabilities and spectroscopy of C84O

Journal of Molecular Structure: THEOCHEM

Volumn 855, Issue 1-3, 2008, Pages 6-12

  Sun, Hui ^a   Wu, Shi ^a   Ren, Xin ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

B3LYP 6 31G; C84O; Chemical shift; Energy gap; NICS

Indexed keywords

EID: 41549163316     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.12.043     Document Type: Article

References (46)

1. Boulas P.L., Jones M.T., Ruoff R.S., Lorents D.C., Malhotra R., Tse D.S., and Kadish K.M. J. Phys. Chem. 100 (1996) 7573
2. Margadonna S., Brown C.M., Dennis T.J.S., Lappas A., Pattison P., Prassides K., and Shinohara H. Chem. Mater. 10 (1998) 1742
3. Wang G.W., Saunders M., Khong A., and Cross R.J. J. Am. Chem. Soc. 122 (2000) 3216
4. Dennis T.J.S., Kai T., Tomiyama T., and Shinohara H. Chem. Commun. (1998) 619
5. Azamar-Barrios J.A., Dennis T.J.S., Sadhukan S., Shinohara H., Scuseria G.E., and Penicaud A. J. Phys. Chem. A 105 (2001) 4627
6. Mizorogi N., and Aihara J.I. Phys. Chem. Chem. Phys. 5 (2003) 3368
7. Nishikawa T., Kinoshita T., Nanbu S., and Aoyagi M. J. Mol. Struct.: THEOCHEM 461-462 (1999) 453
8. Sun G., and Kertesz M. J. Phys. Chem. A 105 (2001) 5212
9. Bühl M., and Wüllen C.v. Chem. Phys. Lett. 247 (1995) 63
10. Iiduka Y., Wakahara T., Nakajima K., Tsuchiya T., Nakahodo T., Maeda Y., Akasaka T., Mizorogi N., and Nagase S. Chem. Commun. (2006) 2057
11. Tagmatarchis N., Aslanis E., Shinohara H., and Prassides K. J. Phys. Chem. B 104 (2000) 11010
12. Cao B., Suenaga K., Okazaki T., and Shinohara H. J. Phys. Chem. B 106 (2002) 9295
13. Beavers C.M., Zuo T., Duchamp J.C., Harich K., Dorn H.C., Olmstead M.M., and Balch A.L. J. Am. Chem. Soc. 128 (2006) 11352
14. Diederich F., Ettle R., Rubin Y., Whetten R.L., Beck R., Alvarez M., Anz S., Sensharma D., Wudl F., Khemani K.C., and Koch A. Science 252 (1991) 548
15. Slanina Z., Uhlík F., Juha L., Tanabe K., Adamowicz L., and Osawa E. J. Mol. Struct.: Theochem 684 (2004) 129
16. Slanina Z., Stobinski L., Tomasik P., Lin H., and Adamowicze L. J. Nanosci. Nanotech. 3 (2003) 193
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven Jr., K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen
18. Wu S., Teng Q., Chen X., and Zhou R. Chem. J. Chin. Univ. 24 (2003) 1271
19. Qi L., Teng Q., Wu S., and Liu Z. Chem. J. Chin. Univ. 26 (2005) 1909
20. Zhu L., Teng Q., and Wu S. Chem. J. Chin. Univ. 27 (2006) 680
21. Chen X., Teng Q., Wu S., and Xu L. Indian J. Chem. Sec. A 46 (2007) 391
22. Ding L., Ding Y., Teng Q., and Wang K. J. Chin. Chem. Soc. 54 (2007) 853
23. Wu S., Teng Q., and Chen S. Chin. J. Chem. 25 (2007) 149
24. Zhang C.Y., and Wu H.S. J. Mol. Struct.: Theochem 815 (2007) 71
25. Messaouda M.B., Moussa F., Tangour B., Szwarc H., and Abderrabba M. J. Mol. Struct.: Theochem 809 (2007) 153
26. Liu F.L., and Zhao X.X. J. Mol. Struct.: Theochem 804 (2007) 117
27. Yin J., Zhang S., Sun Z., and Li X. J. Mol. Struct.: Theochem 816 (2007) 53
28. Liu X., Chi M., Han P., Zhang Z., Fang X., Jia W., and Xu B. J. Mol. Struct.: Theochem 818 (2007) 71
29. Liu F.L., and Wang C.H. J. Mol. Struct.: Theochem 819 (2007) 130
30. Xu L., Cai W., and Shao X. J. Mol. Struct.: Theochem 817 (2007) 35
31. Godly E.W., and Taylor R. Pure Appl. Chem. 69 (1997) 1411
32. M.C. Zerner, ZINDO: a semi-empirical program package (Quantum Theory Project, University of Florida, Gainesville, FL 32611-8435).
33. Teng Q., and Wu S. J. Mol. Struct.: Theochem 719 (2005) 47
34. Teng Q., and Wu S. J. Mol. Struct.: Theochem 756 (2005) 103
35. Teng Q., and Wu S. Int. J. Quantum Chem. 104 (2005) 279
36. Wu S., and Teng Q. Int. J. Quantum Chem. 106 (2006) 526
37. Sun H., Teng Q., Wu S., and Wang Z. Indian J. Chem. Sec. A 45 (2006) 1345
38. Teng Q., Wu S., and Zhu Z. Int. J. Quantum Chem. 91 (2003) 39
39. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
40. Lu X., and Chen Z. Chem. Rev. 105 (2005) 3643
41. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., and Hommes N.J.R.v.E. J. Am. Chem. Soc. 118 (1996) 6317
42. Wang X.Q., Wang C.Z., Zhang B.L., and Ho K.M. Chem. Phys. Lett. 207 (1993) 349
43. Iiduka Y., Wakahara T., Nakahodo T., Tsuchiya T., Sakuraba A., Maeda Y., Akasaka T., Yoza K., Horn E., Kato T., Liu M.T.H., Mizorogi N., Kobayashi K., and Nagase S. J. Am. Chem. Soc. 127 (2005) 12500
44. Smith III A.B., Strongin R.M., Brard L., Furst G.T., Romanow W.J., Owens K.G., Goldschmidt R.J., and King R.C. J. Am. Chem. Soc. 117 (1995) 5492
45. Smith III A.B., Strongin R.M., Brard L., and Romanow W.J. J. Am. Chem. Soc. 116 (1994) 10831
46. Zhou Z., Parr R.G., and Garst J.F. Tetrahedron Lett. 29 (1988) 4843