The crystal structure and vibrational spectra of two molecules emitting dual fluorescence: 4-(1H-Pyrrol-1-yl)benzonitrile (PBN) and 5-cyano-2-(1pyrrolyl)-pyridine (CPP)

Chemical Physics

Volumn 335, Issue 1, 2007, Pages 87-93

  Schweke, D ^a   Abramov, S ^a   Haas, Y ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Crystal structure; DFT calculations; Infrared; Pyrrolopyridine; Raman; TICT molecules; X ray

Indexed keywords

EID: 34248206214     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.01.022     Document Type: Article

References (28)

1. Cornelissen-Gude C., and Rettig W. J. Phys. Chem. A 102 (1998) 7754
2. Yoshihara T., Galievsky V.A., Druzhinin S.I., Saha S., and Zachariasse K.A. Photochem. Photobiol. Sci. 2 (2003) 342
3. S. Abramov, D. Schweke, S. Zilberg, Y. Haas, Chem. Phys., submitted for publication.
4. Rotkiewicz K., Grellmann K.H., and Grabowski Z.R. Chem. Phys. Lett. 19 (1973) 315
5. Zachariasse K.A., Grobys M., von der Haar Th., Hebecker A., II'ichev Yu.V., Jiang Y.-B., Morawski O., and Ktihnle W. J. Photochem. Photobiol. A: Chem. 102 (1996) 59
6. Cogan S., Zilberg S., and Haas Y. J. Am. Chem. Soc. 128 (2006) 3335
7. Dreyer J., and Kummrow A. J. Am. Chem. Soc. 122 (2000) 2577
8. Okamoto H., Inishi H., Nakamura Y., Kohtani S., and Nakagaki R. J. Phys. Chem. A 105 (2001) 4182
9. Kwok W.M., Ma C., Matousek P., Parker A.W., Philips D., Toner W.T., Towrie M., and Umapathy S. J. Phys. Chem. A 105 (2001) 984
10. Ma C., Kwok W.M., Matousek P., Parker A.W., Philips D., Toner W.T., and Towrie M. J. Photochem. Photobiol. A: Chem. 142 (2001) 177
11. Okamoto H., and Kinoshita M. J. Phys. Chem. A 106 (2002) 3485
12. SMART-NT V5.6, BRUKER AXS GMBH, D-76181 Karlsruhe, Germany, 2002.
13. SAINT-NT V5.0, BRUKER AXS GMBH, D-76181 Karlsruhe, Germany, 2002.
14. SHELXTL-NT V6.1, BRUKER AXS GMBH, D-76181 Karlsruhe, Germany, 2002.
15. Becke A.D. J. Chem. Phys. 98 (1993) 5648
16. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
17. Dunning T.H. J. Chem. Phys. (1989) 1007
18. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1976), Plenum, New York 1
19. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
20. Yoshihara T., Druzhinin S.I., Demeter A., Kocher N., Stalke D., and Zachariasse K.A. J. Phys. Chem. A 109 (2005) 1497
21. Okuyama K., Numata Y., Odawara S., and Suzuka I. J. Chem. Phys. 109 (1998) 7185
22. Zilberg S., and Haas Y. J. Phys. Chem. A 106 (2002) 1
23. Sibley S.P., Saunders A., Crum P., Mutolo K., Menke J.L., and Patterson E.V. J. Photochem. Photobiol. A 163 (2004) 463
24. D. Schweke, B. Brauer, R.B. Gerber, Y. Haas, Chem. Phys., in press.
25. Dimitrova Y. J. Mol. Struct. (Theochem) 391 (1997) 241
26. Mattioda A.L., Hudgins D.M., Bauschlicher Jr. C.W., Rosi M., and Allamandola L.J. J. Phys. Chem. A 107 (2003) 1486
27. Wilson E.B. J. Chem. Phys. 61 (1934) 562
28. Mellouki A., Lievin J., and Herman M. Chem. Phys. 271 (2001) 239