Vibrational and electronic structure of PTCDI and melamine-PTCDI complexes

Journal of Molecular Structure

Volumn 924-926, Issue C, 2009, Pages 47-53

  Chis V ^a   Mile, G ^a   Stiufiuc R ^a   Leopold, N ^a   Oltean, M ^a  

^a BABE BOLYAI UNIVERSITY   (Romania)

Author keywords

DFT calculations; FT IR ATR; Intermolecular interactions; Melamine PTCDI; PTCDI

Indexed keywords

B3LYP/6-31G; DFT CALCULATIONS; DIIMIDE; EXPERIMENTAL DATUM; FRONTIER MOLECULAR ORBITALS; FT-IR/ATR; HOMO-LUMO GAPS; HYDROGEN BONDINGS; INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; IONIC FORMS; IR SPECTRUM; PERYLENE; PTCDI; QUANTUM CHEMICAL CALCULATIONS; RAMAN SPECTRUM; THEORETICAL RESULTS;

ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; MOLECULAR ORBITALS; MOLECULES; OLIGOMERS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

MELAMINE FORMALDEHYDE RESINS;

EID: 65049085936     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.12.038     Document Type: Article

References (36)

1. Antohe S., Tomozeiu N., and Gogonea S. Phys. Status Solidi A 125 (1991) 397
2. Zahn D.R.T., Salvan G., Paez B.A., and Scholz R. J. Vac. Sci. Technol. A 22 (2004) 1482
3. Hauschild A., Karki K., Cowie B.C.C., Rohlfing M., Tautz F.S., and Sokolowski M. Phys. Rev. Lett. 94 (2005) 036106
4. Salvan G., Silaghi S., Friedrich M., Himcinschi C., and Zahn D.R.T. J. Optoelectron. Adv. Mater. 8 (2006) 604
5. Kaake L.G., Zou Y., Panzer M.J., Frisbie C.D., and Zhu X.-Y. J. Am. Chem. Soc. 129 (2007) 7824
6. Theobald J.A., Oxtoby N.S., Phillips M.A., Champness N.R., and Beton P.H. Nature 424 (2003) 1029
7. Silly F., Shaw A.Q., Porfyrakis K., Briggs G.A.D., and Castell M.R. Appl. Phys. Lett. 91 (2007) 253109
8. Li X., Xu B., Xiao X., Yang X., Zang L., and Tao N. Faraday Discuss. 131 (2006) 111
9. Datar A., Oitker R., and Zang L. Chem. Commun. (2006) 1649
10. Ruiz-Oses M., Gonzalez-Lakunza N., Silanes I., Gourdon A., Arnau A., and Ortega J.E. J. Phys. Chem. B Lett. 110 (2006) 25573
11. Perdigao L.M.A., Perkins E.W., Ma J., Staniec P.A., Rogers B.L., Champness N.R., and Beton P.H. J. Phys. Chem. B 110 (2006) 12539
12. Silly F., Shaw A.Q., Castell M.R., and Briggs G.A.D. Chem. Commun. (2008) 1907
13. 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, V. Bakken, 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, J.A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
16. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
17. Aroca R., and Rodriguez-Llorente S. J. Mol. Struct. 408-409 (1997) 17
18. Gustav K., Leonhardt M., and Port H. Monatsh. Chem. 128 (1997) 105
19. Rodriguez-Llorente S., Aroca R., and Duff J. J. Mater. Chem. 8 (1998) 629
20. Kobitski A.Yu., Scholz R., and Zahn D.R.T. J. Mol. Struct. (Theochem) 625 (2003) 39
21. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
22. Giullemert O., Glachant A., Hoarau J.Y., Mossoyan J.C., and Mossoyan M. Surf. Sci. 548 (2004) 129
23. Akers K., Aroca R., Hort A.M., and Loutfy R.O. Spectrochim. Acta A 44 (1988) 1129
24. Swarbrick J.C., Ma J., Theobald J.A., Oxtoby N.S., O'Shea J.N., Champness N.R., and Beton P.H. J. Phys. Chem. B 109 (2005) 12167
25. Fonseca Guerra C., Bickelhaupt F.M., Snijders J.G., and Baerends E.J. J. Am. Chem. Soc. 122 (2000) 4117
26. Hobza P., and Sponer J. J. Am. Chem. Soc. 124 (2002) 11802
27. Silly F., Shaw A.Q., Castell M.R., Briggs G.A.D., Mura M., Martsinovich N., and Kantorovich L. J. Phys. Chem. C 112 (2008) 11476
28. Poolmee P., and Hannongbua S. J. Theor. Comput. Chem. 3 (2004) 481
29. Cramer C.J. Essentials Computational Chemistry (2004), Wiley, Hoboken, NJ
30. Yin X., Li Y., Zhang Y., Li P., and Zhao J. Chem. Phys. Lett. 422 (2006) 111
31. Petty M.C. Molecular Electronics: From Principles to Practice (2007), John Wiley and Sons Ltd., Chichester
32. Choi Y.C., Kim W.Y., Park K.-S., Tarakeshwar P., Kim K.S., Kim T.-S., and Lee J.Y. J. Chem. Phys. 122 (2005) 094706
33. G.N. Gavrila, Ph.D. Thesis, Technological University Chemnitz, 2005.
34. Fabian J. Theor. Chem. Acc. 106 (2001) 199
35. Kampen T.U., Gavrila G., Méndez H., Zahn D.R.T., Vearey-Roberts A.R., Evans D.A., Wells J., McGovern I., and Braun W. J. Phys. Condens. Matter 15 (2003) S2679
36. Luo J., Peng L.-M., Xue Z.Q., and Wu J.L. Phys. Rev. B 66 (2002) 115415