DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues

Journal of Molecular Structure

Volumn 935, Issue 1-3, 2009, Pages 82-91

  Luňák Jr , Stanislav ^a   Vyňuchal, Jan ^b   Hrdina, Radim ^a  

^a UNIVERSITY OF PARDUBICE   (Czech Republic)

^b Vyzkumny ustav organickych syntez as   (Czech Republic)

Author keywords

Benzodifuranones; Benzodipyrrolinones; Density functional theory

Indexed keywords

BENZODIFURANONES; BENZODIPYRROLINONES; CARBON-CARBON BOND; CONJUGATED SYSTEMS; DFT STUDY; END GROUPS; FORBIDDEN TRANSITIONS; FURANONES; GROUND-STATE ENERGIES; HYDROCARBON MOIETIES; LOW-TEMPERATURE ABSORPTION; POLYACENES; SEMI-EMPIRICAL; SPECTRAL TRANSITIONS; TIME DEPENDENT; VERTICAL EXCITATION ENERGY;

HYDROCARBONS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 69749115185     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.06.043     Document Type: Article

References (26)

1. Luňák Jr. S., Vyňuchal J., and Hrdina R. J. Mol. Struct. 919 (2009) 239
2. Herbst M., and Hunger K. Industrial Organic Pigments (1993), VCH, Weinheim
3. C.W. Greenhalgh, J.L. Carey, D.F. Newton, BP 1568231 (ICI, 1976), US 4115404 (ICI, 1978).
4. Greenhalgh C.W., Carey J.L., and Newton D.F. Dyes Pigm. 1 (1980) 103
5. Zollinger H. Color Chemistry (1991), VCH, Weinheim
6. Greenhalgh C.W., Carey J.L., Hall N., and Newton D.F. JSDC 110 (1994) 178
7. Cai Z., Gao J., Li X., and Xiang B. Optics Commun. 272 (2007) 503
8. Gorman A.A., Hutchings M.G., and Wood P.D. J. Am. Chem. Soc. 118 (1996) 8497
9. Graciet J.C., Wolf V., Piastra B., and Kaul B.L. Proceedings of Colorchem 2000, Lecture L8 (2000), Špindlerův Mlýn, Czech Rerpublic (available from the organizer Research Institute for Organic Syntheses, 532 18 Pardubice-Rybitví, CR)
10. Firouzi R., and Zahedi M. J. Mol. Struct. Theochem. 862 (2008) 7
11. Houk K.N., Lee P.S., and Nendel M. J. Org. Chem. 66 (2001) 5517
12. Kadantsev E.S., Scott M.J., and Rubio A. J. Chem. Phys. 124 (2006) 134901
13. Pyykkö P., and Zaleski-Ejgierd P. Phys. Chem. Chem. Phys. 10 (2008) 114
14. Grimme S., and Parac M. Chem. Phys. Chem. (2003) 292
15. Karabunarliev S., Baumgarten M., and Müllen K. J. Phys. Chem. 102 (1998) 7029
16. Sousa S.F., Fernandes P.A., and Ramos M.J. J. Phys. Chem. A 111 (2007) 10439
17. Jacquemin D., Preat J., Wathelet V., and Perpète E.A. J. Chem. Phys. 124 (2006) 074104
18. Jacquemin D., Wathelet V., Perpète E.A., and Preat J. Spectrochim. Acta A 67 (2007) 334
19. Jacquemin D., Perpète E.A., Assfeld X., Scalmani G., Frisch M.J., and Adamo C. Chem. Phys. Lett. 438 (2007) 171
20. Dorogan I.V. Russ. J. Gen. Chem. 78 (2008) 774
21. Dreuw A., and Head-Gordon M. Chem. Rev. 105 (2005) 4009
22. Luňák Jr. S., Vyňuchal J., Vala M., Havel L., and Hrdina R. Dyes Pigm. 82 (2009) 102
23. Fawcett N.C., Cassidy P.E., and Lin J.Ch. J. Org. Chem. 42 (1977) 2929
24. Gaussian 03 W, 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, Inc., Wallingford CT, 2004.
25. Langhals H., Grundei T., Potrawa T., and Polborn K. Liebigs Ann. (1996) 679
26. Morton C.J.H., Riggs R.L., Smith D.M., Westwood N.J., Lightfoot P., and Slawin A.Z. Tetrahedron 61 (2005) 727