Ammonia adsorption on the C30B15N15 heterofullerene: DFT study of nuclear magnetic shielding and electric field gradient tensors of N and B nuclei

Physica B: Condensed Matter

Volumn 406, Issue 8, 2011, Pages 1592-1597

  Zahedi, Ehsan ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

DFT; GIAO; Heterofullerene; NMR; NQR

Indexed keywords

DFT; GIAO; HETEROFULLERENE; NMR; NQR;

AMMONIA; ATOMS; BORON; BORON COMPOUNDS; ELECTRIC FIELDS; MAGNETIC SHIELDING; NUCLEAR MAGNETIC RESONANCE; NUCLEAR QUADRUPOLE RESONANCE; OPTIMIZATION; TENSORS;

GAS ADSORPTION;

EID: 79952443816     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.02.004     Document Type: Article

References (22)

1. H.W. Kroto, J.R. Heath, S.C. OBrien, R.F. Curl, and R.E. Smalley Nature 318 1985 162
2. M. Ghorbani, and M. Jalali Dig. J. Nanomater. Bios. 3 2008 269
3. E. Emanuele, F. Negri, and G. Orlandi Inorg. Chim. Acta 360 2007 1052
4. . Erko J. Mol. Struct. (Theochem.) 684 2004 117
5. T. Guo, C. Jin, and R.E. Smalley J. Phys. Chem. 95 1991 4948
6. Y. Chai, T. Guo, C. Jin, R.E. Haufler, J.P.F. Chibante, J. Fure, L. Wang, J.M. Alford, and R.E. Smalley J. Phys. Chem. 95 1991 7564
7. K.A. Yee, H. Yi, S. Lee, S.K. Kang, J.S. Song, and S. Seong Bull. Korean Chem. Soc. 24 2003 494
8. M.R. Manaa, R.H. Xie, and V.H. Smith Jr. Chem. Phys. Lett. 387 2004 101
9. S.H. Xu, M.Y. Zhang, Y.Y. Zhao, B.G. Chen, J. Zhang, and C.C. Sun Chem. Phys. Lett. 423 2006 212
10. S.H. Xu, M.Y. Zhang, Y.Y. Zhao, B.G. Chen, J. Zhang, and C.C. Sun Chem. Phys. Lett. 418 2006 297
11. J. Kunstmann, and A. Quandt J. Chem. Phys. 121 2004 10680
12. J.D. Graybeal Molecular Spectroscopy 1988 McGraw-Hill New York
13. J.C. Lindon, G.E. Tranter, and J.L. Holmes Encyclopedia of Spectroscopy and Spectrometry 2000 Academic Press San Diego
14. A. Seif, and A. Boshra J. Mol. Struct. (Theochem.) 895 2009 96
15. A. Seif, A. Boshra, and M. Seif J. Mol. Struct. (Theochem.) 895 2009 82
16. A.D. Becke J. Chem. Phys. 98 1993 5648
17. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1972 724
18. A. Bodaghi, M. Mirzaei, A. Seif, and M. Giahi Physica E 41 2008 209
19. E. Zahedi, M. Aghaie, and K. Zare J. Mol. Struct. (Theochem.) 905 2009 101
20. M. Tokman, D. Sundholm, P. Pyykk, and J. Olsen Chem. Phys. Lett. 265 1997 60
21. M. Mirzaei, N.L. Hadipour, A. Seif, and M. Giahi Physica E 40 2008 3060
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, 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, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision D.01 Wallingford CT 2004 Gaussian Inc.