Thermochromic and spectral properties of perimidinespirocyclohexadienones: A DFT and ab initio studies

Molecular Crystals and Liquid Crystals

Volumn 431, Issue , 2005, Pages 423-427

  Dorogan, I V ^a   Minkin, V I ^a  

^a SOUTHERN FEDERAL UNIVERSITY   (Russian Federation)

Author keywords

Absorption spectra; DFT study; Perimidinecyclohexadienone; Photochromism; Thermochromism

Indexed keywords

ABSORPTION; ELECTRON TRANSITIONS; GROUND STATE; ISOMERIZATION; PHOTOCHROMISM; PHOTODETECTORS; POTENTIAL ENERGY;

DFT STUDY; PERIMIDINECYLCLOHEXADIENONE; THERMOCHROMISM;

KETONES;

EID: 33644804880     PISSN: 15421406     EISSN: 15635287     Source Type: Journal    
DOI: 10.1080/15421400590946992     Document Type: Conference Paper

References (7)

1. Minkin, V. I., Komissarov, V. N., & Kharlanov, V. A. (1999). In: Organic Photochromic and Thermochromic Compounds, Crano, J. C. & Gugliemetti, R. J. (Ed.), Plenum Press: New York, 315-340.
2. Becke, A. D. (1993). J. Chem. Phys., 98, 5648.
3. Lee, C., Yang, W., & Parr, R. G. (1988). Phys. Rev. B, 37, 785.
4. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Montgomery Jr., J. A., Stratmann, R. E., Burant, J. C., Dapprich, S., Millam, J. M., Daniels, A. D., Kudin, K. N., Strain, M. C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G. A., Ayala, P. Y., Cui, Q., Morokuma, K., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Cioslowski, J., Ortiz, J. V., Baboul, A. G., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Andres, J. L., Gonzalez, C., Head-Gordon, M., Replogle, E. S., & Pople, J. A. (1998). Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh PA.
5. Cembran, A., Bernardi, F., Gavarelli, M., Gagliardi, L., & Orlandi, G. (2004). J. Am. Chem. Soc., 126, 3234.
6. Clivucci, M., Ragazos, I. N., Bernardi, F., & Robb, M. (1993). J. Am. Chem. Soc., 115, 3710.
7. Minkin, V. I. (2004). Chem. Rev., 104, 2751.