Журналы →  Materialy Elektronnoi Tekhniki →  2010 →  №4 →  Назад

Modeling of processes and materials
Название Theoretical calculation of vibrational and rotational modes in organic semiconductors based on metal-free phthalocyanine molecules
Автор I. A. Belogorokhov, E. V. Tikhonov, A. A. Dobrovolskii, A. V. Galeeva, A. I. Artamkin, D. E. Dolzhenko, L. I. Ryabova, D. R. Khokhlov
Информация об авторе I. A. Belogorokhov, OAO «Giredmet», E. V. Tikhonov, A. A. Dobrovolskii, A. V. Galeeva, A. I. Artamkin, D. E. Dolzhenko, L. I. Ryabova, D. R. Khokhlov, M .V .Lomonosov Moscow State University.
Реферат
Spectral positions of the main absorption minima of organic semiconductor based on metal-free phthalocyanine molecules are presented. For the better calculation accuracy we present the parameterization of a phthalocyanine macrocycle in terms of a Z-matrix. Calculation results were provided with theoretical calculation of the vibrational and rotational transitions using quantum chemistry methods. Quantum chemistry application «GAMESS» was used as the main software for achieving the results. In this work we produce the quantum chemistry calculation results obtained for a metal-free phthalocyanine molecule with the Hartree-Fock method and with Slater-type orbitals and polarization functions as a main basis set. Spectral coordinates of 40 absorption lines in middle and far IR regions were obtained and encoded. All calculated spectral absorption coordinates correlate well with those presented in prior experimental art of phthalocyanine spectroscopy.
Ключевые слова Organic semiconductors, vibrational and rotational transition frequency, metal-free phthalocyanine, IR spectroscopy.
Библиографический список
1. Gurek, A. G. Effects of structural reorganization in phthalocyanine films on their electrical properties / A. G. Gurek, T. Basova, D. Luneau, C. Lebrun, E. Kol’tsov, A. K. Hassan, V. Ahsen // Inorganic Chemistry. − 2006. − V. 45. − P. 1667—1676.
2. Belogorokhov, I. A. Opticheskie i elektricheskie svoystva poluprovodnikovykh struktur na osnove butilzameshchennykh ftalotsianinov, soderzhashchikh iony erbiya / I. A. Belogorokhov, M. N. Martyshov, A. S. Gavrilyuk, M. A. Dronov, E. V. Tikhonov, M. O. Breusova, V. E. Pushkarev, YU. V. Ryabchikov, P. A. Forsh, A. V. Zoteev, L. G. Tomilova, D. R. KHokhlov // Izv. vuzov. Materialy elektron. tekhniki. − 2008. − № 3. − S. 23—33.
3. Kao, K. Perenos elektronov v tverdykh telakh: Elektricheskie svoystva organicheskikh poluprovodnikov / K. Kao, V. KHuang. − M. : Mir, 1984.
4. Schmidt, M. W. General atomic and molecular electronic structure system / M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, Jr. // J. Computational Chem. − 1993. − V. 14. − P. 1347—1363.
5. Abaffy, J. Criteria for transforming a Z−matrix into an M−matrix / J. Abaffy, M. Bertocchi, A. Torrier // Optimization Methods and Software. − 1992. − V. 1. − P. 183—196.
6. Komornicki, A. An ab initio investigation of the structure, vibrational frequencies and intensities of HO2 and HOCl / A. Komornicki, R. Jaffe // J. Chem. Phys. − 1979. − V. 71. − P. 2150.
7. Tatevskiy, V. M. Klassicheskaya teoriya stroeniya molekul i kvantovaya mekhanika / V. M. Tatevskiy − M. : KHimiya, 1973. − 520 s.
8. Jiang, J. Vibrational spectroscopy of phthalocyanine and naphthalocyanine in sandwich−type (na)phthalocyaninato and porphyrinato rare earth complexes / J. Jiang, M. Bao, L. Rintoul, D. P. Arnold // Coordination Chem. Rev. − 2006. − V. 250. − P. 424—448.
9. Su, W. Infrared spectra of phthalocyanine and naphthalocyanine in sandwich−type (na)phthalocyaninato and porphyrinato rare earth complexes. Pt 12. The infrared characteristics of phthalocyanine in heteroleptic bis(phthalocyaninato) rare earth complexes. / W. Su, M. Bao, J. Jiang. // Vibrational Spectroscopy. − 2005. − V. 39. − P. 186—190.
10. Lu, F. Infrared spectroscopic characteristics of octa−substituted bis(phthalocyaninato) rare earth complexes peripherally substituted with (4−methoxy)phenoxy derivatives / F. Lu, J. Cui, X. Yan. // Spectrochimica Acta. A. − 2006. − V. 63. − P. 550—555.
11. Bao, M. Vibrational spectroscopy of phthalocyanine and naphthalocyanine in sandwich−type (na)phthalocyaninato and porphyrinato rare earth complexes. Pt 10. The infrared and Ram an characteristics of phthalocyanine in heteroleptic bis(phthalocyaninato) rare earth complexes with decreased molecular symmetry / M. Bao, Y. Bian, L. Rintoul, R. Wang, D. P. Arnold, C. Ma, J. Jiang. // Vibrational Spectroscopy. − 2004. − V. 34. − P. 283—291.
12. Lu, F. Infrared spectroscopic characteristics of phthalocyanine in mixed  [tetrakis(4−chlorophenyl)porphyrinato](phthalocyaninato) rare earth double−deckers / F. Lu, L. Zhang, H. Liu, X. Yan. // Vibrational Spectroscopy. − 2005. V. 39. − P. 139—143.
13. Lu, F. Infrared spectroscopic characteristics of octa−substituted bis(phthalocyaninato) rare earth complexes peripherally substituted with (4−methoxy)phenoxy derivatives / F. Lu, Q. Yang, J. Cui, X. Yan // Spectrochimica Acta. A. − 2006. − V. 65. − P. 221—228.
Language of full-text русский
Полный текст статьи Получить
Назад